REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GTPVNLAVLK LSEQGVLDKL DATA SEQUENCE KNKWWYDKGE cG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 A N -0.009 122.815 122.820 0.007 0.000 2.483 2 A HA 0.488 4.795 4.320 -0.022 0.000 0.238 2 A C 0.611 178.203 177.584 0.014 0.000 1.070 2 A CA -0.146 51.897 52.037 0.011 0.000 0.770 2 A CB -0.223 18.783 19.000 0.010 0.000 1.008 2 A HN 0.580 nan 8.150 nan 0.000 0.497 3 N N 1.263 119.977 118.700 0.022 0.000 2.353 3 N HA 0.073 4.799 4.740 -0.022 0.000 0.248 3 N C -0.093 175.434 175.510 0.028 0.000 1.240 3 N CA 0.706 53.775 53.050 0.032 0.000 0.862 3 N CB 0.436 38.955 38.487 0.053 0.000 1.086 3 N HN 0.660 nan 8.380 nan 0.000 0.453 4 K N -0.053 120.361 120.400 0.023 0.000 2.350 4 K HA 0.332 4.638 4.320 -0.022 0.000 0.241 4 K C -0.691 175.927 176.600 0.029 0.000 0.994 4 K CA -0.586 55.710 56.287 0.015 0.000 0.839 4 K CB 1.307 33.803 32.500 -0.006 0.000 1.244 4 K HN 0.315 nan 8.250 nan 0.000 0.443 5 T N 1.673 116.244 114.554 0.030 0.000 2.799 5 T HA 0.092 4.429 4.350 -0.022 0.000 0.296 5 T C -0.277 174.437 174.700 0.023 0.000 0.947 5 T CA -0.339 61.791 62.100 0.050 0.000 1.141 5 T CB 0.337 69.227 68.868 0.037 0.000 0.891 5 T HN 0.176 nan 8.240 nan 0.000 0.533 6 V N 5.566 125.499 119.914 0.033 0.000 2.470 6 V HA 0.117 4.223 4.120 -0.022 0.000 0.276 6 V C 0.481 176.575 176.094 -0.000 0.000 1.040 6 V CA -0.487 61.759 62.300 -0.090 0.000 1.008 6 V CB 1.015 32.595 31.823 -0.405 0.000 0.990 6 V HN 0.635 nan 8.190 nan 0.000 0.477 7 V N 6.828 126.720 119.914 -0.036 0.000 2.408 7 V HA 0.227 4.333 4.120 -0.022 0.000 0.267 7 V C 0.141 176.220 176.094 -0.025 0.000 1.047 7 V CA -0.264 62.032 62.300 -0.007 0.000 0.937 7 V CB 1.421 33.233 31.823 -0.019 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.477 124.402 119.914 0.019 0.000 2.370 8 V HA 0.335 4.442 4.120 -0.022 0.000 0.279 8 V C 0.473 176.545 176.094 -0.036 0.000 1.029 8 V CA -0.242 62.054 62.300 -0.007 0.000 0.870 8 V CB 1.724 33.583 31.823 0.059 0.000 0.984 8 V HN 0.896 nan 8.190 nan 0.000 0.451 9 T N 3.878 118.392 114.554 -0.066 0.000 2.845 9 T HA 0.587 4.923 4.350 -0.022 0.000 0.288 9 T C -0.184 174.451 174.700 -0.107 0.000 0.980 9 T CA 0.123 62.172 62.100 -0.085 0.000 1.071 9 T CB 1.198 70.018 68.868 -0.081 0.000 0.941 9 T HN 0.929 nan 8.240 nan 0.000 0.487 10 T N 3.388 117.857 114.554 -0.142 0.000 2.681 10 T HA 0.685 5.022 4.350 -0.022 0.000 0.296 10 T C -1.700 172.874 174.700 -0.209 0.000 1.157 10 T CA -0.666 61.332 62.100 -0.169 0.000 1.025 10 T CB 1.166 69.932 68.868 -0.169 0.000 1.441 10 T HN 0.680 nan 8.240 nan 0.000 0.504 11 I N 1.266 121.698 120.570 -0.230 0.000 2.647 11 I HA 0.556 4.712 4.170 -0.022 0.000 0.295 11 I C -1.154 174.855 176.117 -0.179 0.000 1.078 11 I CA -1.237 59.912 61.300 -0.252 0.000 1.048 11 I CB 1.696 39.434 38.000 -0.437 0.000 1.239 11 I HN 0.577 nan 8.210 nan 0.000 0.421 12 L N 6.171 127.310 121.223 -0.139 0.000 2.454 12 L HA 0.313 4.639 4.340 -0.022 0.000 0.284 12 L C -0.643 176.208 176.870 -0.031 0.000 1.139 12 L CA 0.335 55.128 54.840 -0.078 0.000 0.911 12 L CB -0.208 41.821 42.059 -0.050 0.000 1.262 12 L HN 0.502 nan 8.230 nan 0.000 0.453 13 E N 2.125 122.326 120.200 0.002 0.000 2.294 13 E HA 0.291 4.628 4.350 -0.022 0.000 0.272 13 E C -1.138 175.506 176.600 0.073 0.000 0.896 13 E CA -0.366 56.087 56.400 0.087 0.000 0.802 13 E CB 1.524 31.312 29.700 0.147 0.000 1.267 13 E HN 0.325 nan 8.360 nan 0.000 0.406 14 S N 5.400 121.085 115.700 -0.024 0.000 2.580 14 S HA 0.311 4.768 4.470 -0.022 0.000 0.274 14 S C -1.920 172.222 174.600 -0.763 0.000 1.329 14 S CA -0.916 57.103 58.200 -0.302 0.000 1.036 14 S CB 1.022 64.143 63.200 -0.131 0.000 0.919 14 S HN 0.525 nan 8.310 nan 0.000 0.515 15 P HA 0.195 nan 4.420 nan 0.000 0.259 15 P C -0.055 176.731 177.300 -0.858 0.000 1.530 15 P CA -0.051 62.378 63.100 -1.118 0.000 1.022 15 P CB -0.088 30.786 31.700 -1.377 0.000 1.514 16 Y N 0.083 120.138 120.300 -0.408 0.000 2.133 16 Y HA -0.028 4.507 4.550 -0.025 0.000 0.287 16 Y C 1.425 177.162 175.900 -0.272 0.000 1.134 16 Y CA 1.066 59.041 58.100 -0.208 0.000 1.133 16 Y CB -0.430 37.986 38.460 -0.073 0.000 0.987 16 Y HN -0.241 nan 8.280 nan 0.000 0.502 17 V N 1.076 120.942 119.914 -0.079 0.000 2.668 17 V HA 0.379 4.486 4.120 -0.022 0.000 0.304 17 V C -0.655 175.378 176.094 -0.102 0.000 1.071 17 V CA -0.960 61.261 62.300 -0.132 0.000 0.894 17 V CB 1.822 33.556 31.823 -0.148 0.000 1.008 17 V HN 0.095 nan 8.190 nan 0.000 0.425 18 M N 4.619 124.178 119.600 -0.069 0.000 2.501 18 M HA 0.619 5.085 4.480 -0.022 0.000 0.293 18 M C -0.843 175.506 176.300 0.082 0.000 1.192 18 M CA -0.797 54.497 55.300 -0.009 0.000 0.886 18 M CB 2.407 34.985 32.600 -0.037 0.000 1.710 18 M HN 0.362 nan 8.290 nan 0.000 0.457 19 M N 2.280 121.908 119.600 0.047 0.000 2.269 19 M HA 0.188 4.654 4.480 -0.022 0.000 0.350 19 M C -0.086 176.234 176.300 0.034 0.000 1.429 19 M CA 0.521 55.801 55.300 -0.034 0.000 1.063 19 M CB -0.639 31.790 32.600 -0.284 0.000 1.841 19 M HN 0.541 nan 8.290 nan 0.000 0.455 20 K N 2.381 122.818 120.400 0.062 0.000 2.485 20 K HA -0.081 4.226 4.320 -0.022 0.000 0.277 20 K C 1.200 177.903 176.600 0.171 0.000 0.990 20 K CA 0.100 56.453 56.287 0.110 0.000 0.994 20 K CB 0.753 33.304 32.500 0.085 0.000 0.906 20 K HN 0.573 nan 8.250 nan 0.000 0.488 21 K N 1.838 122.317 120.400 0.133 0.000 2.209 21 K HA -0.167 4.139 4.320 -0.022 0.000 0.204 21 K C 0.823 177.474 176.600 0.086 0.000 1.048 21 K CA 1.751 58.117 56.287 0.131 0.000 0.940 21 K CB -0.035 32.516 32.500 0.085 0.000 0.729 21 K HN 0.549 nan 8.250 nan 0.000 0.451 22 N N 1.716 120.444 118.700 0.047 0.000 2.327 22 N HA -0.088 4.639 4.740 -0.022 0.000 0.231 22 N C 1.120 176.581 175.510 -0.081 0.000 1.130 22 N CA -0.065 52.964 53.050 -0.035 0.000 0.845 22 N CB -0.557 37.918 38.487 -0.019 0.000 1.073 22 N HN 0.513 nan 8.380 nan 0.000 0.496 23 H N 0.126 119.169 119.070 -0.045 0.000 2.422 23 H HA 0.002 4.545 4.556 -0.022 0.000 0.298 23 H C 0.464 175.743 175.328 -0.081 0.000 1.098 23 H CA 0.884 56.879 56.048 -0.089 0.000 1.315 23 H CB 0.009 29.701 29.762 -0.117 0.000 1.382 23 H HN 0.096 nan 8.280 nan 0.000 0.523 24 E N 0.707 120.515 120.200 -0.653 0.000 2.209 24 E HA -0.085 4.251 4.350 -0.022 0.000 0.196 24 E C 1.890 178.391 176.600 -0.164 0.000 0.993 24 E CA 0.590 56.775 56.400 -0.359 0.000 0.819 24 E CB -0.039 29.444 29.700 -0.362 0.000 0.745 24 E HN 0.501 nan 8.360 nan 0.000 0.477 25 M N -0.048 119.467 119.600 -0.142 0.000 2.561 25 M HA 0.162 4.629 4.480 -0.022 0.000 0.238 25 M C 0.634 176.899 176.300 -0.060 0.000 1.131 25 M CA 0.272 55.522 55.300 -0.082 0.000 1.046 25 M CB -0.385 32.174 32.600 -0.068 0.000 1.532 25 M HN -0.099 nan 8.290 nan 0.000 0.497 26 L N -0.700 120.485 121.223 -0.062 0.000 2.283 26 L HA 0.546 4.873 4.340 -0.022 0.000 0.259 26 L C 0.006 176.841 176.870 -0.058 0.000 1.027 26 L CA -0.867 53.941 54.840 -0.053 0.000 0.828 26 L CB 1.977 44.005 42.059 -0.052 0.000 1.380 26 L HN -0.087 nan 8.230 nan 0.000 0.425 27 E N 0.112 120.278 120.200 -0.056 0.000 2.288 27 E HA 0.527 4.864 4.350 -0.022 0.000 0.268 27 E C 0.088 176.654 176.600 -0.058 0.000 0.885 27 E CA 0.084 56.453 56.400 -0.051 0.000 0.767 27 E CB 2.119 31.799 29.700 -0.034 0.000 1.220 27 E HN 0.742 nan 8.360 nan 0.000 0.427 28 G N 3.350 112.124 108.800 -0.043 0.000 2.596 28 G HA2 -0.404 3.543 3.960 -0.022 0.000 0.295 28 G HA3 -0.404 3.543 3.960 -0.022 0.000 0.295 28 G C 0.836 175.735 174.900 -0.001 0.000 1.240 28 G CA 0.576 45.669 45.100 -0.012 0.000 0.985 28 G HN 0.560 nan 8.290 nan 0.000 0.555 29 N N 0.827 119.539 118.700 0.020 0.000 2.272 29 N HA -0.064 4.663 4.740 -0.022 0.000 0.185 29 N C 1.979 177.531 175.510 0.070 0.000 1.014 29 N CA 1.496 54.606 53.050 0.100 0.000 0.870 29 N CB -0.335 38.136 38.487 -0.027 0.000 0.975 29 N HN 0.732 nan 8.380 nan 0.000 0.433 30 E N 0.799 120.989 120.200 -0.017 0.000 2.265 30 E HA -0.098 4.239 4.350 -0.022 0.000 0.196 30 E C 1.506 178.051 176.600 -0.091 0.000 0.996 30 E CA 0.409 56.793 56.400 -0.026 0.000 0.832 30 E CB 0.124 29.808 29.700 -0.028 0.000 0.756 30 E HN 0.330 nan 8.360 nan 0.000 0.491 31 R N -0.727 119.618 120.500 -0.259 0.000 2.159 31 R HA -0.119 4.208 4.340 -0.022 0.000 0.237 31 R C 0.141 176.176 176.300 -0.442 0.000 1.131 31 R CA 0.970 56.800 56.100 -0.451 0.000 0.982 31 R CB -0.061 29.761 30.300 -0.797 0.000 0.868 31 R HN 0.115 nan 8.270 nan 0.000 0.453 32 Y N 0.206 120.521 120.300 0.025 0.000 2.487 32 Y HA 0.316 4.852 4.550 -0.022 0.000 0.337 32 Y C 0.140 176.042 175.900 0.004 0.000 1.076 32 Y CA -1.452 56.646 58.100 -0.004 0.000 1.115 32 Y CB 1.270 39.717 38.460 -0.021 0.000 1.235 32 Y HN 0.001 nan 8.280 nan 0.000 0.468 33 E N 0.183 120.462 120.200 0.131 0.000 2.429 33 E HA 0.842 5.179 4.350 -0.022 0.000 0.276 33 E C -0.689 175.713 176.600 -0.330 0.000 0.953 33 E CA -1.220 55.193 56.400 0.021 0.000 0.787 33 E CB 2.687 32.494 29.700 0.179 0.000 1.307 33 E HN 0.902 nan 8.360 nan 0.000 0.458 34 G N 0.067 108.365 108.800 -0.835 0.000 2.369 34 G HA2 -0.130 3.817 3.960 -0.022 0.000 0.307 34 G HA3 -0.130 3.817 3.960 -0.022 0.000 0.307 34 G C -0.569 173.519 174.900 -1.353 0.000 1.327 34 G CA -0.310 43.790 45.100 -1.667 0.000 0.963 34 G HN 0.613 nan 8.290 nan 0.000 0.590 35 Y N -0.069 119.407 120.300 -1.374 0.000 2.114 35 Y HA -0.170 4.368 4.550 -0.020 0.000 0.282 35 Y C 2.975 178.788 175.900 -0.145 0.000 1.165 35 Y CA 3.208 61.034 58.100 -0.458 0.000 1.148 35 Y CB -0.425 38.032 38.460 -0.005 0.000 0.972 35 Y HN 0.542 nan 8.280 nan 0.000 0.504 36 C N -1.105 118.252 119.300 0.094 0.000 2.468 36 C HA -0.040 4.406 4.460 -0.022 0.000 0.277 36 C C 2.745 177.678 174.990 -0.095 0.000 1.400 36 C CA 0.669 59.704 59.018 0.029 0.000 1.770 36 C CB -1.110 26.689 27.740 0.099 0.000 1.905 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.319 121.167 119.914 -0.110 0.000 2.307 37 V HA -0.193 3.914 4.120 -0.022 0.000 0.245 37 V C 2.123 178.209 176.094 -0.012 0.000 1.045 37 V CA 2.194 64.474 62.300 -0.032 0.000 1.024 37 V CB -0.640 31.180 31.823 -0.006 0.000 0.651 37 V HN 0.437 nan 8.190 nan 0.000 0.449 38 D N -0.082 120.292 120.400 -0.043 0.000 2.097 38 D HA -0.140 4.486 4.640 -0.022 0.000 0.195 38 D C 1.952 178.186 176.300 -0.112 0.000 0.989 38 D CA 1.109 55.105 54.000 -0.008 0.000 0.827 38 D CB -0.359 40.495 40.800 0.090 0.000 0.966 38 D HN 0.323 nan 8.370 nan 0.000 0.456 39 L N 0.949 122.027 121.223 -0.242 0.000 2.046 39 L HA -0.087 4.240 4.340 -0.022 0.000 0.208 39 L C 2.106 178.843 176.870 -0.222 0.000 1.077 39 L CA 1.816 56.487 54.840 -0.283 0.000 0.747 39 L CB -0.844 40.964 42.059 -0.418 0.000 0.896 39 L HN -0.015 nan 8.230 nan 0.000 0.432 40 A N -0.461 122.233 122.820 -0.210 0.000 1.908 40 A HA -0.158 4.149 4.320 -0.022 0.000 0.218 40 A C 2.467 179.807 177.584 -0.408 0.000 1.181 40 A CA 2.030 53.885 52.037 -0.304 0.000 0.627 40 A CB -1.234 17.613 19.000 -0.256 0.000 0.818 40 A HN 0.595 nan 8.150 nan 0.000 0.445 41 A N -0.538 122.184 122.820 -0.164 0.000 1.877 41 A HA -0.171 4.136 4.320 -0.022 0.000 0.216 41 A C 1.986 179.504 177.584 -0.111 0.000 1.186 41 A CA 1.735 53.748 52.037 -0.040 0.000 0.620 41 A CB -0.471 18.577 19.000 0.080 0.000 0.822 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 E N -0.057 120.091 120.200 -0.086 0.000 2.051 42 E HA -0.172 4.165 4.350 -0.022 0.000 0.192 42 E C 2.031 178.632 176.600 0.001 0.000 0.991 42 E CA 1.299 57.694 56.400 -0.009 0.000 0.799 42 E CB -0.430 29.282 29.700 0.020 0.000 0.748 42 E HN 0.730 nan 8.360 nan 0.000 0.449 43 I N 1.027 121.524 120.570 -0.122 0.000 2.226 43 I HA -0.265 3.891 4.170 -0.022 0.000 0.245 43 I C 2.529 178.410 176.117 -0.392 0.000 1.100 43 I CA 1.118 62.333 61.300 -0.142 0.000 1.374 43 I CB -0.350 37.591 38.000 -0.099 0.000 1.057 43 I HN 0.004 nan 8.210 nan 0.000 0.413 44 A N 0.751 123.155 122.820 -0.693 0.000 1.902 44 A HA -0.265 4.041 4.320 -0.022 0.000 0.217 44 A C 2.397 179.579 177.584 -0.670 0.000 1.181 44 A CA 1.970 53.253 52.037 -1.257 0.000 0.623 44 A CB -0.551 17.896 19.000 -0.921 0.000 0.818 44 A HN 0.378 nan 8.150 nan 0.000 0.443 45 K N -1.121 119.063 120.400 -0.360 0.000 2.009 45 K HA -0.231 4.075 4.320 -0.022 0.000 0.210 45 K C 1.957 178.377 176.600 -0.300 0.000 1.049 45 K CA 1.718 57.834 56.287 -0.284 0.000 0.929 45 K CB -0.379 31.955 32.500 -0.277 0.000 0.714 45 K HN 0.650 nan 8.250 nan 0.000 0.440 46 H N -0.639 118.325 119.070 -0.177 0.000 2.423 46 H HA -0.050 4.493 4.556 -0.022 0.000 0.297 46 H C 2.009 177.274 175.328 -0.104 0.000 1.075 46 H CA 1.399 57.379 56.048 -0.113 0.000 1.342 46 H CB 0.058 29.769 29.762 -0.084 0.000 1.395 46 H HN 0.347 nan 8.280 nan 0.000 0.530 47 C N -0.278 118.981 119.300 -0.069 0.000 2.780 47 C HA 0.276 4.723 4.460 -0.022 0.000 0.267 47 C C 1.531 176.518 174.990 -0.005 0.000 1.266 47 C CA 0.459 59.478 59.018 0.002 0.000 1.709 47 C CB -0.458 27.363 27.740 0.135 0.000 1.975 47 C HN 0.765 nan 8.230 nan 0.000 0.582 48 G N 2.057 110.776 108.800 -0.135 0.000 2.333 48 G HA2 -0.225 3.721 3.960 -0.022 0.000 0.296 48 G HA3 -0.225 3.721 3.960 -0.022 0.000 0.296 48 G C -0.376 174.554 174.900 0.050 0.000 1.059 48 G CA 0.512 45.576 45.100 -0.061 0.000 1.050 48 G HN 0.732 nan 8.290 nan 0.000 0.508 49 F N -1.436 118.542 119.950 0.047 0.000 2.593 49 F HA 0.875 5.388 4.527 -0.023 0.000 0.320 49 F C 0.020 175.904 175.800 0.141 0.000 1.060 49 F CA -2.293 55.749 58.000 0.069 0.000 0.940 49 F CB 1.233 40.264 39.000 0.052 0.000 1.268 49 F HN 0.296 nan 8.300 nan 0.000 0.475 50 K N 1.370 122.018 120.400 0.412 0.000 2.118 50 K HA 0.641 4.948 4.320 -0.022 0.000 0.267 50 K C -1.746 175.139 176.600 0.474 0.000 0.991 50 K CA -0.489 55.993 56.287 0.324 0.000 0.916 50 K CB 1.522 34.104 32.500 0.136 0.000 1.041 50 K HN 0.926 nan 8.250 nan 0.000 0.455 51 Y N -1.485 118.935 120.300 0.199 0.000 2.597 51 Y HA 0.511 5.048 4.550 -0.022 0.000 0.340 51 Y C -1.616 174.344 175.900 0.100 0.000 1.097 51 Y CA -1.398 56.809 58.100 0.179 0.000 1.037 51 Y CB 1.760 40.404 38.460 0.306 0.000 1.305 51 Y HN 0.667 nan 8.280 nan 0.000 0.463 52 K N 3.234 123.716 120.400 0.136 0.000 2.450 52 K HA 0.541 4.848 4.320 -0.022 0.000 0.257 52 K C -1.588 175.095 176.600 0.138 0.000 0.953 52 K CA -0.594 55.725 56.287 0.053 0.000 0.844 52 K CB 1.024 33.546 32.500 0.037 0.000 1.103 52 K HN 0.892 nan 8.250 nan 0.000 0.429 53 L N 3.955 125.265 121.223 0.144 0.000 2.410 53 L HA 0.222 4.549 4.340 -0.022 0.000 0.273 53 L C 0.417 177.295 176.870 0.014 0.000 1.152 53 L CA -0.012 54.881 54.840 0.087 0.000 0.855 53 L CB 0.832 42.929 42.059 0.063 0.000 1.129 53 L HN 0.764 nan 8.230 nan 0.000 0.463 54 T N 0.802 115.320 114.554 -0.061 0.000 2.900 54 T HA 0.593 4.930 4.350 -0.022 0.000 0.295 54 T C -0.464 174.150 174.700 -0.143 0.000 1.044 54 T CA -0.888 61.173 62.100 -0.066 0.000 0.995 54 T CB 1.897 70.752 68.868 -0.022 0.000 1.072 54 T HN 0.167 nan 8.240 nan 0.000 0.473 55 I N 3.044 123.536 120.570 -0.130 0.000 2.342 55 I HA 0.261 4.418 4.170 -0.022 0.000 0.291 55 I C 1.023 177.085 176.117 -0.092 0.000 1.010 55 I CA -1.130 60.082 61.300 -0.146 0.000 1.308 55 I CB 1.203 39.127 38.000 -0.127 0.000 1.400 55 I HN 0.694 nan 8.210 nan 0.000 0.488 56 V N 7.731 127.580 119.914 -0.108 0.000 2.625 56 V HA -0.021 4.085 4.120 -0.022 0.000 0.305 56 V C 1.655 177.717 176.094 -0.053 0.000 1.055 56 V CA 1.070 63.322 62.300 -0.080 0.000 1.209 56 V CB 0.864 32.624 31.823 -0.106 0.000 0.877 56 V HN 1.049 nan 8.190 nan 0.000 0.489 57 G N 5.177 113.960 108.800 -0.027 0.000 2.491 57 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.218 57 G HA3 -0.283 3.664 3.960 -0.022 0.000 0.218 57 G C 0.915 175.809 174.900 -0.011 0.000 1.180 57 G CA 0.998 46.090 45.100 -0.013 0.000 0.774 57 G HN 1.037 nan 8.290 nan 0.000 0.562 58 D N -0.536 119.860 120.400 -0.007 0.000 2.340 58 D HA 0.228 4.855 4.640 -0.022 0.000 0.220 58 D C 1.695 177.991 176.300 -0.007 0.000 1.039 58 D CA 0.625 54.626 54.000 0.002 0.000 0.866 58 D CB -0.650 40.161 40.800 0.019 0.000 0.913 58 D HN 0.598 nan 8.370 nan 0.000 0.523 59 G N 0.199 108.977 108.800 -0.037 0.000 2.168 59 G HA2 -0.330 3.617 3.960 -0.022 0.000 0.257 59 G HA3 -0.330 3.617 3.960 -0.022 0.000 0.257 59 G C 0.038 174.893 174.900 -0.075 0.000 0.997 59 G CA 0.563 45.626 45.100 -0.060 0.000 0.708 59 G HN 0.525 nan 8.290 nan 0.000 0.520 60 K N -1.690 118.672 120.400 -0.064 0.000 2.238 60 K HA 0.647 4.954 4.320 -0.022 0.000 0.239 60 K C 0.592 177.135 176.600 -0.094 0.000 0.987 60 K CA -1.098 55.181 56.287 -0.014 0.000 0.857 60 K CB 1.211 33.756 32.500 0.076 0.000 1.154 60 K HN -0.006 nan 8.250 nan 0.000 0.439 61 Y N 0.466 120.799 120.300 0.055 0.000 2.153 61 Y HA 0.110 4.648 4.550 -0.021 0.000 0.289 61 Y C 1.122 177.074 175.900 0.088 0.000 1.119 61 Y CA 1.158 59.287 58.100 0.049 0.000 1.116 61 Y CB 0.511 39.001 38.460 0.049 0.000 1.004 61 Y HN 0.782 nan 8.280 nan 0.000 0.501 62 G N -0.935 108.048 108.800 0.305 0.000 2.226 62 G HA2 0.502 4.449 3.960 -0.022 0.000 0.257 62 G HA3 0.502 4.449 3.960 -0.022 0.000 0.257 62 G C -1.925 173.218 174.900 0.405 0.000 1.732 62 G CA -0.367 44.927 45.100 0.324 0.000 0.914 62 G HN 0.426 nan 8.290 nan 0.000 0.742 63 A N 2.065 125.106 122.820 0.368 0.000 2.572 63 A HA 0.926 5.232 4.320 -0.022 0.000 0.295 63 A C -0.384 177.090 177.584 -0.182 0.000 1.072 63 A CA -0.771 51.351 52.037 0.142 0.000 0.691 63 A CB 1.892 20.923 19.000 0.052 0.000 1.291 63 A HN 0.961 nan 8.150 nan 0.000 0.404 64 R N 1.347 121.414 120.500 -0.722 0.000 2.265 64 R HA 0.226 4.552 4.340 -0.022 0.000 0.319 64 R C -1.069 174.979 176.300 -0.420 0.000 1.006 64 R CA -0.493 55.040 56.100 -0.945 0.000 0.880 64 R CB 0.805 30.203 30.300 -1.503 0.000 1.077 64 R HN 0.856 nan 8.270 nan 0.000 0.454 65 D N 3.441 123.678 120.400 -0.273 0.000 2.401 65 D HA 0.003 4.630 4.640 -0.022 0.000 0.254 65 D C 0.789 177.000 176.300 -0.149 0.000 1.192 65 D CA 0.231 54.139 54.000 -0.152 0.000 0.885 65 D CB 1.503 42.248 40.800 -0.091 0.000 1.147 65 D HN 0.671 nan 8.370 nan 0.000 0.478 66 A N 4.669 127.421 122.820 -0.114 0.000 1.978 66 A HA -0.212 4.095 4.320 -0.022 0.000 0.220 66 A C 1.667 179.212 177.584 -0.066 0.000 1.170 66 A CA 1.384 53.368 52.037 -0.089 0.000 0.636 66 A CB 0.001 18.967 19.000 -0.058 0.000 0.810 66 A HN 0.613 nan 8.150 nan 0.000 0.448 67 D N -0.925 119.442 120.400 -0.055 0.000 2.146 67 D HA -0.071 4.555 4.640 -0.022 0.000 0.209 67 D C 2.361 178.637 176.300 -0.040 0.000 0.973 67 D CA 2.243 56.220 54.000 -0.039 0.000 0.860 67 D CB -0.748 40.034 40.800 -0.029 0.000 1.015 67 D HN 0.574 nan 8.370 nan 0.000 0.465 68 T N -1.368 113.158 114.554 -0.046 0.000 3.023 68 T HA -0.019 4.318 4.350 -0.022 0.000 0.266 68 T C 1.005 175.680 174.700 -0.042 0.000 1.093 68 T CA 0.451 62.528 62.100 -0.038 0.000 1.129 68 T CB 0.142 68.989 68.868 -0.036 0.000 0.899 68 T HN -0.025 nan 8.240 nan 0.000 0.491 69 K N 0.388 120.741 120.400 -0.080 0.000 3.341 69 K HA -0.127 4.179 4.320 -0.022 0.000 0.305 69 K C -0.155 176.386 176.600 -0.099 0.000 1.270 69 K CA 0.535 56.754 56.287 -0.113 0.000 0.897 69 K CB -2.336 30.136 32.500 -0.047 0.000 1.264 69 K HN 0.567 nan 8.250 nan 0.000 0.468 70 I N 0.678 121.212 120.570 -0.059 0.000 2.395 70 I HA 0.127 4.284 4.170 -0.022 0.000 0.289 70 I C 0.679 176.828 176.117 0.053 0.000 1.023 70 I CA -0.565 60.779 61.300 0.072 0.000 1.350 70 I CB 0.423 38.441 38.000 0.030 0.000 1.409 70 I HN -0.033 nan 8.210 nan 0.000 0.507 71 W N 6.228 127.688 121.300 0.266 0.000 2.287 71 W HA 0.164 4.810 4.660 -0.024 0.000 0.313 71 W C 0.539 177.179 176.519 0.202 0.000 1.267 71 W CA -0.181 57.275 57.345 0.185 0.000 1.201 71 W CB 0.461 29.980 29.460 0.099 0.000 1.196 71 W HN 0.523 nan 8.180 nan 0.000 0.536 72 N N 1.674 120.582 118.700 0.348 0.000 2.643 72 N HA 0.765 5.491 4.740 -0.022 0.000 0.305 72 N C 0.682 176.326 175.510 0.223 0.000 1.283 72 N CA 0.066 53.255 53.050 0.232 0.000 0.946 72 N CB -0.279 38.287 38.487 0.133 0.000 1.149 72 N HN 0.673 nan 8.380 nan 0.000 0.600 73 G N -0.716 108.164 108.800 0.134 0.000 2.598 73 G HA2 -0.324 3.622 3.960 -0.022 0.000 0.269 73 G HA3 -0.324 3.622 3.960 -0.022 0.000 0.269 73 G C 0.666 175.597 174.900 0.053 0.000 1.289 73 G CA 0.639 45.788 45.100 0.081 0.000 0.926 73 G HN 0.672 nan 8.290 nan 0.000 0.567 74 M N -0.661 118.939 119.600 -0.000 0.000 2.159 74 M HA -0.091 4.376 4.480 -0.022 0.000 0.263 74 M C 2.811 179.083 176.300 -0.047 0.000 1.063 74 M CA 1.893 57.169 55.300 -0.039 0.000 1.110 74 M CB -0.501 32.056 32.600 -0.072 0.000 1.374 74 M HN 0.383 nan 8.290 nan 0.000 0.411 75 V N 0.334 120.235 119.914 -0.022 0.000 2.287 75 V HA -0.235 3.872 4.120 -0.022 0.000 0.248 75 V C 2.586 178.580 176.094 -0.166 0.000 1.053 75 V CA 2.259 64.466 62.300 -0.155 0.000 1.027 75 V CB -1.745 29.963 31.823 -0.191 0.000 0.646 75 V HN 0.636 nan 8.190 nan 0.000 0.447 76 G N -0.655 108.183 108.800 0.064 0.000 2.476 76 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.218 76 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.218 76 G C 1.446 176.412 174.900 0.111 0.000 1.164 76 G CA 1.016 46.232 45.100 0.192 0.000 0.768 76 G HN 0.576 nan 8.290 nan 0.000 0.560 77 E N 0.009 120.243 120.200 0.057 0.000 2.097 77 E HA -0.125 4.212 4.350 -0.022 0.000 0.196 77 E C 2.612 179.184 176.600 -0.048 0.000 1.000 77 E CA 0.885 57.300 56.400 0.024 0.000 0.804 77 E CB -0.210 29.484 29.700 -0.009 0.000 0.740 77 E HN 0.446 nan 8.360 nan 0.000 0.454 78 L N 0.283 121.425 121.223 -0.135 0.000 2.023 78 L HA -0.155 4.172 4.340 -0.022 0.000 0.205 78 L C 2.564 179.281 176.870 -0.255 0.000 1.073 78 L CA 0.652 55.375 54.840 -0.194 0.000 0.745 78 L CB -0.530 41.376 42.059 -0.254 0.000 0.900 78 L HN 0.018 nan 8.230 nan 0.000 0.435 79 V N -0.858 118.817 119.914 -0.399 0.000 2.324 79 V HA -0.307 3.799 4.120 -0.022 0.000 0.250 79 V C 1.799 177.560 176.094 -0.556 0.000 1.060 79 V CA 1.861 63.810 62.300 -0.584 0.000 1.042 79 V CB -0.665 30.625 31.823 -0.887 0.000 0.650 79 V HN 0.380 nan 8.190 nan 0.000 0.450 80 Y N 0.045 120.322 120.300 -0.039 0.000 2.468 80 Y HA 0.480 5.016 4.550 -0.022 0.000 0.268 80 Y C 1.785 177.669 175.900 -0.027 0.000 1.177 80 Y CA 0.085 58.176 58.100 -0.014 0.000 1.265 80 Y CB -0.163 38.303 38.460 0.010 0.000 1.103 80 Y HN 0.296 nan 8.280 nan 0.000 0.522 81 G N 0.467 109.279 108.800 0.020 0.000 2.136 81 G HA2 -0.347 3.600 3.960 -0.022 0.000 0.242 81 G HA3 -0.347 3.600 3.960 -0.022 0.000 0.242 81 G C 1.161 176.066 174.900 0.008 0.000 0.989 81 G CA 0.657 45.757 45.100 -0.001 0.000 0.682 81 G HN 0.522 nan 8.290 nan 0.000 0.522 82 K N -0.307 120.108 120.400 0.025 0.000 2.305 82 K HA 0.580 4.886 4.320 -0.022 0.000 0.199 82 K C 1.121 177.713 176.600 -0.014 0.000 1.047 82 K CA 1.038 57.335 56.287 0.017 0.000 0.976 82 K CB 0.421 32.944 32.500 0.038 0.000 0.765 82 K HN 0.946 nan 8.250 nan 0.000 0.474 83 A N 0.999 123.796 122.820 -0.038 0.000 2.469 83 A HA 0.343 4.650 4.320 -0.022 0.000 0.299 83 A C -0.733 176.798 177.584 -0.088 0.000 1.098 83 A CA -0.807 51.195 52.037 -0.059 0.000 0.737 83 A CB 1.382 20.343 19.000 -0.064 0.000 1.312 83 A HN -0.016 nan 8.150 nan 0.000 0.414 84 D N -0.182 120.156 120.400 -0.104 0.000 2.355 84 D HA 0.224 4.850 4.640 -0.022 0.000 0.206 84 D C 0.038 176.240 176.300 -0.165 0.000 1.010 84 D CA 1.111 55.029 54.000 -0.138 0.000 0.875 84 D CB 0.784 41.487 40.800 -0.161 0.000 0.966 84 D HN 0.464 nan 8.370 nan 0.000 0.512 85 I N -0.341 120.139 120.570 -0.150 0.000 2.882 85 I HA 0.423 4.579 4.170 -0.022 0.000 0.298 85 I C -2.058 173.990 176.117 -0.115 0.000 1.462 85 I CA -0.818 60.394 61.300 -0.147 0.000 1.000 85 I CB 2.105 40.001 38.000 -0.172 0.000 1.340 85 I HN -0.202 nan 8.210 nan 0.000 0.462 86 A N 7.653 130.410 122.820 -0.105 0.000 2.304 86 A HA 0.801 5.107 4.320 -0.022 0.000 0.314 86 A C -1.077 176.481 177.584 -0.044 0.000 1.187 86 A CA -0.405 51.585 52.037 -0.079 0.000 0.810 86 A CB 0.687 19.637 19.000 -0.083 0.000 1.183 86 A HN 0.550 nan 8.150 nan 0.000 0.487 87 I N 2.591 123.127 120.570 -0.057 0.000 2.464 87 I HA 0.591 4.747 4.170 -0.022 0.000 0.277 87 I C 0.182 176.266 176.117 -0.055 0.000 1.040 87 I CA 0.071 61.331 61.300 -0.067 0.000 1.153 87 I CB 1.201 39.132 38.000 -0.115 0.000 1.274 87 I HN 0.777 nan 8.210 nan 0.000 0.469 88 A N 7.336 130.163 122.820 0.012 0.000 2.586 88 A HA 0.726 5.032 4.320 -0.022 0.000 0.290 88 A C -2.816 174.737 177.584 -0.052 0.000 1.086 88 A CA -1.056 50.958 52.037 -0.038 0.000 0.665 88 A CB 1.501 20.450 19.000 -0.085 0.000 1.279 88 A HN 0.330 nan 8.150 nan 0.000 0.423 89 P HA 0.250 nan 4.420 nan 0.000 0.235 89 P C -0.855 175.917 177.300 -0.879 0.000 1.765 89 P CA 0.259 62.543 63.100 -1.360 0.000 1.034 89 P CB -0.349 30.213 31.700 -1.896 0.000 1.984 90 L N 2.553 123.611 121.223 -0.275 0.000 2.262 90 L HA 0.359 4.686 4.340 -0.022 0.000 0.288 90 L C 0.014 177.008 176.870 0.206 0.000 1.035 90 L CA -0.020 54.880 54.840 0.100 0.000 0.820 90 L CB 1.043 43.246 42.059 0.242 0.000 1.204 90 L HN -0.042 nan 8.230 nan 0.000 0.424 91 T N 6.214 120.866 114.554 0.162 0.000 2.870 91 T HA 0.361 4.698 4.350 -0.022 0.000 0.300 91 T C 0.508 175.096 174.700 -0.186 0.000 0.989 91 T CA 0.024 62.169 62.100 0.075 0.000 1.139 91 T CB 0.155 69.037 68.868 0.023 0.000 0.920 91 T HN 0.406 nan 8.240 nan 0.000 0.537 92 I N 4.336 124.627 120.570 -0.466 0.000 2.436 92 I HA 0.228 4.384 4.170 -0.022 0.000 0.289 92 I C 1.082 176.933 176.117 -0.443 0.000 1.083 92 I CA -0.051 60.694 61.300 -0.923 0.000 1.372 92 I CB 0.190 37.706 38.000 -0.807 0.000 1.408 92 I HN 0.707 nan 8.210 nan 0.000 0.516 93 T N 2.910 117.281 114.554 -0.304 0.000 2.906 93 T HA 0.361 4.698 4.350 -0.022 0.000 0.295 93 T C 0.737 175.428 174.700 -0.016 0.000 1.075 93 T CA -0.883 61.162 62.100 -0.092 0.000 1.005 93 T CB 1.773 70.647 68.868 0.009 0.000 1.136 93 T HN 0.487 nan 8.240 nan 0.000 0.498 94 L N 1.939 123.164 121.223 0.004 0.000 1.989 94 L HA -0.107 4.219 4.340 -0.022 0.000 0.211 94 L C 2.835 179.758 176.870 0.088 0.000 1.071 94 L CA 2.510 57.370 54.840 0.034 0.000 0.749 94 L CB -0.528 41.543 42.059 0.020 0.000 0.890 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 V N -2.376 117.611 119.914 0.122 0.000 2.407 95 V HA -0.270 3.836 4.120 -0.022 0.000 0.248 95 V C 2.457 178.701 176.094 0.249 0.000 1.055 95 V CA 1.838 64.265 62.300 0.211 0.000 1.049 95 V CB -0.928 31.039 31.823 0.241 0.000 0.662 95 V HN 0.452 nan 8.190 nan 0.000 0.455 96 R N 0.295 120.919 120.500 0.206 0.000 2.073 96 R HA -0.073 4.254 4.340 -0.022 0.000 0.229 96 R C 2.418 178.799 176.300 0.135 0.000 1.120 96 R CA 1.476 57.631 56.100 0.091 0.000 0.967 96 R CB -0.423 30.043 30.300 0.276 0.000 0.862 96 R HN 0.610 nan 8.270 nan 0.000 0.436 97 E N 1.538 121.900 120.200 0.270 0.000 2.160 97 E HA -0.207 4.130 4.350 -0.022 0.000 0.195 97 E C 1.363 178.010 176.600 0.078 0.000 0.991 97 E CA 1.515 58.056 56.400 0.237 0.000 0.810 97 E CB 0.047 29.849 29.700 0.169 0.000 0.742 97 E HN 0.346 nan 8.360 nan 0.000 0.466 98 E N -0.695 119.541 120.200 0.060 0.000 2.153 98 E HA -0.136 4.200 4.350 -0.022 0.000 0.194 98 E C 1.910 178.497 176.600 -0.022 0.000 0.988 98 E CA 1.501 57.920 56.400 0.032 0.000 0.811 98 E CB 0.118 29.861 29.700 0.071 0.000 0.746 98 E HN 0.421 nan 8.360 nan 0.000 0.466 99 V N -1.484 118.370 119.914 -0.101 0.000 3.635 99 V HA 0.264 4.371 4.120 -0.022 0.000 0.266 99 V C 0.779 176.689 176.094 -0.306 0.000 1.316 99 V CA -0.283 61.890 62.300 -0.211 0.000 1.060 99 V CB -0.262 31.361 31.823 -0.333 0.000 0.820 99 V HN 0.142 nan 8.190 nan 0.000 0.447 100 I N -2.553 117.824 120.570 -0.320 0.000 3.042 100 I HA 0.727 4.884 4.170 -0.022 0.000 0.310 100 I C -1.467 174.453 176.117 -0.329 0.000 1.117 100 I CA -0.824 60.247 61.300 -0.382 0.000 1.003 100 I CB 2.177 39.839 38.000 -0.564 0.000 1.228 100 I HN -0.181 nan 8.210 nan 0.000 0.443 101 D N 2.244 122.455 120.400 -0.316 0.000 2.225 101 D HA 0.553 5.179 4.640 -0.022 0.000 0.249 101 D C -1.252 174.859 176.300 -0.315 0.000 1.052 101 D CA 0.431 54.309 54.000 -0.203 0.000 0.909 101 D CB 1.584 42.312 40.800 -0.120 0.000 1.186 101 D HN 0.309 nan 8.370 nan 0.000 0.431 102 F N 0.256 120.190 119.950 -0.027 0.000 2.551 102 F HA 0.222 4.737 4.527 -0.020 0.000 0.316 102 F C 0.907 176.718 175.800 0.018 0.000 1.089 102 F CA -0.897 57.103 58.000 0.001 0.000 0.915 102 F CB 1.519 40.519 39.000 0.001 0.000 1.186 102 F HN 0.148 nan 8.300 nan 0.000 0.456 103 S N 2.410 118.263 115.700 0.255 0.000 2.596 103 S HA 0.297 4.753 4.470 -0.022 0.000 0.260 103 S C 0.046 174.747 174.600 0.168 0.000 1.336 103 S CA -1.006 57.304 58.200 0.183 0.000 0.993 103 S CB 0.458 63.768 63.200 0.183 0.000 0.923 103 S HN 0.408 nan 8.310 nan 0.000 0.567 104 K N 1.371 121.836 120.400 0.108 0.000 2.494 104 K HA 0.179 4.485 4.320 -0.022 0.000 0.273 104 K C -2.462 174.188 176.600 0.084 0.000 0.970 104 K CA -1.338 54.989 56.287 0.066 0.000 0.963 104 K CB -0.862 31.666 32.500 0.047 0.000 0.913 104 K HN 0.487 nan 8.250 nan 0.000 0.502 105 P HA 0.010 nan 4.420 nan 0.000 0.268 105 P C 0.179 177.498 177.300 0.031 0.000 1.205 105 P CA 0.014 63.074 63.100 -0.066 0.000 0.771 105 P CB 0.122 31.719 31.700 -0.171 0.000 0.858 106 F N 0.565 120.568 119.950 0.089 0.000 2.721 106 F HA 0.529 5.044 4.527 -0.020 0.000 0.301 106 F C 0.365 176.236 175.800 0.118 0.000 1.096 106 F CA -0.232 57.841 58.000 0.122 0.000 1.308 106 F CB 0.226 39.340 39.000 0.191 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.660 120.029 119.600 -0.384 0.000 2.365 107 M HA 0.471 4.938 4.480 -0.022 0.000 0.288 107 M C -1.516 174.503 176.300 -0.469 0.000 1.152 107 M CA -0.290 54.825 55.300 -0.309 0.000 0.948 107 M CB 2.056 34.511 32.600 -0.242 0.000 1.729 107 M HN -0.064 nan 8.290 nan 0.000 0.487 108 S N 4.650 120.134 115.700 -0.362 0.000 2.687 108 S HA 0.927 5.383 4.470 -0.022 0.000 0.283 108 S C -1.078 173.258 174.600 -0.439 0.000 1.170 108 S CA -0.817 57.152 58.200 -0.385 0.000 1.008 108 S CB 1.641 64.695 63.200 -0.245 0.000 1.026 108 S HN 0.650 nan 8.310 nan 0.000 0.541 109 L N -1.464 119.503 121.223 -0.428 0.000 2.940 109 L HA 0.952 5.278 4.340 -0.022 0.000 0.270 109 L C -0.687 176.006 176.870 -0.296 0.000 1.030 109 L CA -0.636 53.988 54.840 -0.360 0.000 0.928 109 L CB 1.006 42.778 42.059 -0.478 0.000 1.506 109 L HN 0.808 nan 8.230 nan 0.000 0.405 110 G N 0.345 109.004 108.800 -0.235 0.000 2.660 110 G HA2 0.651 4.597 3.960 -0.022 0.000 0.294 110 G HA3 0.651 4.597 3.960 -0.022 0.000 0.294 110 G C -0.961 173.789 174.900 -0.250 0.000 1.369 110 G CA -0.892 44.055 45.100 -0.256 0.000 0.912 110 G HN 0.689 nan 8.290 nan 0.000 0.479 111 I N 1.485 121.841 120.570 -0.356 0.000 2.752 111 I HA 0.289 4.446 4.170 -0.022 0.000 0.287 111 I C 0.926 176.908 176.117 -0.224 0.000 1.188 111 I CA 0.631 61.732 61.300 -0.332 0.000 1.427 111 I CB 0.967 38.627 38.000 -0.567 0.000 1.365 111 I HN 0.601 nan 8.210 nan 0.000 0.585 112 S N 6.093 121.711 115.700 -0.136 0.000 2.671 112 S HA 0.711 5.168 4.470 -0.022 0.000 0.277 112 S C -0.875 173.693 174.600 -0.053 0.000 1.165 112 S CA -0.990 57.165 58.200 -0.075 0.000 0.822 112 S CB 1.614 64.790 63.200 -0.040 0.000 1.150 112 S HN 0.392 nan 8.310 nan 0.000 0.479 113 I N 1.647 122.201 120.570 -0.027 0.000 2.378 113 I HA 0.432 4.588 4.170 -0.022 0.000 0.291 113 I C -0.278 175.845 176.117 0.010 0.000 0.992 113 I CA -0.539 60.745 61.300 -0.026 0.000 1.154 113 I CB 1.788 39.768 38.000 -0.034 0.000 1.315 113 I HN 0.686 nan 8.210 nan 0.000 0.448 114 M N 8.499 128.120 119.600 0.036 0.000 2.205 114 M HA 0.624 5.090 4.480 -0.022 0.000 0.344 114 M C -1.150 175.199 176.300 0.081 0.000 1.085 114 M CA -0.520 54.834 55.300 0.091 0.000 1.001 114 M CB 1.180 33.888 32.600 0.180 0.000 1.626 114 M HN 0.621 nan 8.290 nan 0.000 0.442 115 I N 0.961 121.570 120.570 0.066 0.000 2.846 115 I HA 0.592 4.749 4.170 -0.022 0.000 0.307 115 I C -0.798 175.361 176.117 0.070 0.000 1.053 115 I CA -1.124 60.211 61.300 0.058 0.000 1.050 115 I CB 1.779 39.798 38.000 0.030 0.000 1.239 115 I HN 0.653 nan 8.210 nan 0.000 0.439 116 K N 2.774 123.217 120.400 0.072 0.000 2.326 116 K HA 0.213 4.520 4.320 -0.022 0.000 0.275 116 K C -0.337 176.291 176.600 0.046 0.000 1.018 116 K CA -0.336 55.989 56.287 0.062 0.000 0.962 116 K CB 0.657 33.196 32.500 0.066 0.000 0.953 116 K HN 0.553 nan 8.250 nan 0.000 0.475 117 K N 1.295 121.718 120.400 0.039 0.000 2.524 117 K HA -0.071 4.236 4.320 -0.022 0.000 0.279 117 K C 0.816 177.432 176.600 0.027 0.000 0.993 117 K CA 1.140 57.445 56.287 0.031 0.000 1.030 117 K CB 0.281 32.797 32.500 0.027 0.000 0.891 117 K HN 0.947 nan 8.250 nan 0.000 0.488 118 G N 2.144 110.957 108.800 0.022 0.000 2.176 118 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.253 118 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.253 118 G C 0.248 175.159 174.900 0.018 0.000 0.979 118 G CA 0.180 45.291 45.100 0.018 0.000 0.641 118 G HN 0.596 nan 8.290 nan 0.000 0.530 119 T N 3.579 118.146 114.554 0.021 0.000 2.871 119 T HA 0.404 4.741 4.350 -0.022 0.000 0.296 119 T C -1.428 173.277 174.700 0.010 0.000 0.998 119 T CA 0.465 62.577 62.100 0.019 0.000 1.162 119 T CB 1.322 70.205 68.868 0.024 0.000 0.947 119 T HN 0.209 nan 8.240 nan 0.000 0.536 120 P HA 0.272 nan 4.420 nan 0.000 0.225 120 P C -0.829 176.466 177.300 -0.009 0.000 1.768 120 P CA -0.070 63.030 63.100 0.000 0.000 0.943 120 P CB -0.302 31.399 31.700 0.001 0.000 1.936 121 I N 1.224 121.787 120.570 -0.012 0.000 2.533 121 I HA 0.216 4.372 4.170 -0.022 0.000 0.290 121 I C 1.003 177.108 176.117 -0.020 0.000 1.056 121 I CA -0.660 60.624 61.300 -0.026 0.000 1.057 121 I CB 2.325 40.298 38.000 -0.044 0.000 1.240 121 I HN 0.056 nan 8.210 nan 0.000 0.423 122 E N 2.905 123.092 120.200 -0.022 0.000 2.485 122 E HA 0.145 4.482 4.350 -0.022 0.000 0.213 122 E C 0.047 176.639 176.600 -0.013 0.000 0.923 122 E CA 0.102 56.494 56.400 -0.013 0.000 1.054 122 E CB 1.022 30.716 29.700 -0.009 0.000 1.077 122 E HN 0.676 nan 8.360 nan 0.000 0.509 123 S N -1.116 114.571 115.700 -0.022 0.000 2.611 123 S HA 0.559 5.015 4.470 -0.022 0.000 0.268 123 S C 0.557 175.144 174.600 -0.021 0.000 1.156 123 S CA -0.353 57.842 58.200 -0.007 0.000 0.817 123 S CB 1.227 64.428 63.200 0.001 0.000 1.122 123 S HN -0.022 nan 8.310 nan 0.000 0.466 124 A N 0.697 123.538 122.820 0.035 0.000 1.933 124 A HA -0.033 4.274 4.320 -0.022 0.000 0.218 124 A C 1.957 179.548 177.584 0.011 0.000 1.175 124 A CA 2.210 54.284 52.037 0.063 0.000 0.628 124 A CB -1.325 17.863 19.000 0.312 0.000 0.814 124 A HN 1.043 nan 8.150 nan 0.000 0.444 125 E N 0.621 120.827 120.200 0.010 0.000 2.058 125 E HA -0.239 4.098 4.350 -0.022 0.000 0.194 125 E C 1.377 177.954 176.600 -0.038 0.000 0.997 125 E CA 1.881 58.270 56.400 -0.019 0.000 0.801 125 E CB -0.263 29.423 29.700 -0.025 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.450 126 D N 0.166 120.538 120.400 -0.047 0.000 2.092 126 D HA -0.177 4.450 4.640 -0.022 0.000 0.193 126 D C 2.114 178.357 176.300 -0.096 0.000 0.994 126 D CA 1.239 55.204 54.000 -0.058 0.000 0.828 126 D CB -0.398 40.370 40.800 -0.052 0.000 0.963 126 D HN 0.258 nan 8.370 nan 0.000 0.450 127 L N 1.018 122.135 121.223 -0.177 0.000 2.013 127 L HA -0.221 4.105 4.340 -0.022 0.000 0.212 127 L C 2.585 179.316 176.870 -0.232 0.000 1.073 127 L CA 1.630 56.258 54.840 -0.352 0.000 0.753 127 L CB -0.596 40.993 42.059 -0.782 0.000 0.890 127 L HN 0.105 nan 8.230 nan 0.000 0.432 128 S N -0.726 114.896 115.700 -0.130 0.000 2.419 128 S HA -0.189 4.268 4.470 -0.022 0.000 0.233 128 S C 1.679 176.289 174.600 0.015 0.000 1.016 128 S CA 0.912 59.124 58.200 0.020 0.000 0.974 128 S CB -0.254 62.984 63.200 0.063 0.000 0.786 128 S HN 0.389 nan 8.310 nan 0.000 0.492 129 K N 1.080 121.470 120.400 -0.016 0.000 2.446 129 K HA 0.195 4.501 4.320 -0.022 0.000 0.203 129 K C 0.033 176.620 176.600 -0.020 0.000 1.027 129 K CA -0.137 56.142 56.287 -0.013 0.000 1.166 129 K CB 0.329 32.820 32.500 -0.015 0.000 0.869 129 K HN 0.689 nan 8.250 nan 0.000 0.504 130 Q N -2.088 117.694 119.800 -0.030 0.000 2.565 130 Q HA 0.269 4.595 4.340 -0.022 0.000 0.294 130 Q C 0.253 176.213 176.000 -0.067 0.000 1.005 130 Q CA -0.882 54.900 55.803 -0.035 0.000 0.771 130 Q CB 1.136 29.858 28.738 -0.026 0.000 1.486 130 Q HN -0.026 nan 8.270 nan 0.000 0.422 131 T N -4.206 110.310 114.554 -0.063 0.000 2.966 131 T HA 0.251 4.587 4.350 -0.022 0.000 0.254 131 T C 0.786 175.456 174.700 -0.051 0.000 0.961 131 T CA 0.345 62.384 62.100 -0.101 0.000 0.915 131 T CB -0.050 68.782 68.868 -0.060 0.000 1.186 131 T HN 0.551 nan 8.240 nan 0.000 0.505 132 E N 1.008 121.199 120.200 -0.016 0.000 2.110 132 E HA 0.097 4.433 4.350 -0.022 0.000 0.193 132 E C -0.027 176.591 176.600 0.030 0.000 0.988 132 E CA 0.721 57.126 56.400 0.009 0.000 0.804 132 E CB -0.066 29.640 29.700 0.011 0.000 0.745 132 E HN 0.592 nan 8.360 nan 0.000 0.458 133 I N 1.402 121.992 120.570 0.033 0.000 2.297 133 I HA 0.182 4.339 4.170 -0.022 0.000 0.291 133 I C 0.059 176.242 176.117 0.111 0.000 1.033 133 I CA -0.731 60.613 61.300 0.074 0.000 1.253 133 I CB 1.325 39.360 38.000 0.059 0.000 1.396 133 I HN -0.051 nan 8.210 nan 0.000 0.476 134 A N 7.111 130.013 122.820 0.137 0.000 2.366 134 A HA 0.619 4.926 4.320 -0.022 0.000 0.249 134 A C -0.825 176.820 177.584 0.103 0.000 1.084 134 A CA 0.123 52.254 52.037 0.157 0.000 0.794 134 A CB 0.283 19.448 19.000 0.277 0.000 1.034 134 A HN 0.721 nan 8.150 nan 0.000 0.491 135 Y N -2.073 118.235 120.300 0.013 0.000 2.552 135 Y HA 0.737 5.276 4.550 -0.019 0.000 0.337 135 Y C -0.005 175.817 175.900 -0.131 0.000 1.094 135 Y CA -0.493 57.423 58.100 -0.307 0.000 1.028 135 Y CB 0.718 39.046 38.460 -0.221 0.000 1.321 135 Y HN 1.138 nan 8.280 nan 0.000 0.456 136 G N 0.104 108.889 108.800 -0.024 0.000 2.706 136 G HA2 0.646 4.592 3.960 -0.022 0.000 0.307 136 G HA3 0.646 4.592 3.960 -0.022 0.000 0.307 136 G C -1.281 173.733 174.900 0.190 0.000 1.307 136 G CA -0.379 44.698 45.100 -0.039 0.000 0.790 136 G HN 1.237 nan 8.290 nan 0.000 0.503 137 T N -2.632 112.132 114.554 0.350 0.000 2.804 137 T HA 0.667 5.003 4.350 -0.022 0.000 0.290 137 T C -0.855 174.228 174.700 0.639 0.000 1.099 137 T CA -0.624 61.729 62.100 0.422 0.000 1.011 137 T CB 1.577 70.696 68.868 0.418 0.000 1.291 137 T HN 1.021 nan 8.240 nan 0.000 0.523 138 L N 1.759 123.273 121.223 0.486 0.000 2.426 138 L HA 0.385 4.711 4.340 -0.022 0.000 0.271 138 L C -0.069 177.001 176.870 0.333 0.000 1.169 138 L CA 0.082 55.179 54.840 0.429 0.000 0.836 138 L CB 0.025 42.285 42.059 0.335 0.000 1.112 138 L HN 0.629 nan 8.230 nan 0.000 0.465 139 D N 2.571 123.133 120.400 0.271 0.000 2.378 139 D HA 0.054 4.680 4.640 -0.022 0.000 0.238 139 D C 0.621 177.008 176.300 0.145 0.000 1.180 139 D CA 0.700 54.787 54.000 0.145 0.000 0.895 139 D CB 0.918 41.788 40.800 0.116 0.000 1.192 139 D HN 0.740 nan 8.370 nan 0.000 0.438 140 S N -1.007 114.750 115.700 0.094 0.000 3.561 140 S HA -0.104 4.353 4.470 -0.022 0.000 0.318 140 S C 0.378 175.080 174.600 0.170 0.000 1.181 140 S CA 0.791 59.064 58.200 0.122 0.000 0.916 140 S CB -1.242 62.039 63.200 0.137 0.000 0.966 140 S HN 0.832 nan 8.310 nan 0.000 0.550 141 G N 0.397 109.275 108.800 0.129 0.000 2.921 141 G HA2 0.628 4.575 3.960 -0.022 0.000 0.291 141 G HA3 0.628 4.575 3.960 -0.022 0.000 0.291 141 G C 0.544 175.480 174.900 0.059 0.000 1.370 141 G CA 0.187 45.344 45.100 0.095 0.000 0.847 141 G HN 0.668 nan 8.290 nan 0.000 0.532 142 S N -1.323 114.384 115.700 0.012 0.000 2.428 142 S HA -0.065 4.392 4.470 -0.022 0.000 0.230 142 S C 1.986 176.605 174.600 0.032 0.000 1.014 142 S CA 2.079 60.289 58.200 0.018 0.000 0.957 142 S CB -0.395 62.796 63.200 -0.016 0.000 0.784 142 S HN 0.454 nan 8.310 nan 0.000 0.499 143 T N 2.280 116.854 114.554 0.033 0.000 2.737 143 T HA -0.019 4.318 4.350 -0.022 0.000 0.265 143 T C 1.749 176.623 174.700 0.290 0.000 1.038 143 T CA 1.504 63.668 62.100 0.107 0.000 1.144 143 T CB -0.285 68.627 68.868 0.075 0.000 0.866 143 T HN 0.518 nan 8.240 nan 0.000 0.434 144 K N 0.833 121.372 120.400 0.232 0.000 2.026 144 K HA -0.193 4.114 4.320 -0.022 0.000 0.208 144 K C 2.379 178.987 176.600 0.013 0.000 1.048 144 K CA 1.719 58.143 56.287 0.228 0.000 0.929 144 K CB -0.104 32.475 32.500 0.132 0.000 0.713 144 K HN 0.195 nan 8.250 nan 0.000 0.439 145 E N 0.258 120.442 120.200 -0.027 0.000 2.085 145 E HA -0.223 4.114 4.350 -0.022 0.000 0.194 145 E C 1.697 178.200 176.600 -0.163 0.000 0.994 145 E CA 1.439 57.764 56.400 -0.126 0.000 0.801 145 E CB -0.417 29.256 29.700 -0.046 0.000 0.743 145 E HN 0.370 nan 8.360 nan 0.000 0.453 146 F N -0.108 119.715 119.950 -0.212 0.000 2.063 146 F HA -0.253 4.264 4.527 -0.017 0.000 0.298 146 F C 1.740 177.289 175.800 -0.419 0.000 1.109 146 F CA 1.959 59.758 58.000 -0.335 0.000 1.212 146 F CB -0.542 38.190 39.000 -0.448 0.000 0.973 146 F HN 0.084 nan 8.300 nan 0.000 0.480 147 F N 0.380 120.236 119.950 -0.157 0.000 2.186 147 F HA -0.086 4.426 4.527 -0.024 0.000 0.299 147 F C 2.710 178.097 175.800 -0.687 0.000 1.090 147 F CA 1.717 59.592 58.000 -0.208 0.000 1.307 147 F CB -0.851 38.287 39.000 0.231 0.000 1.019 147 F HN -0.103 nan 8.300 nan 0.000 0.489 148 R N 0.308 120.145 120.500 -1.106 0.000 2.105 148 R HA -0.145 4.182 4.340 -0.022 0.000 0.239 148 R C 1.969 177.832 176.300 -0.730 0.000 1.135 148 R CA 1.337 56.448 56.100 -1.648 0.000 0.967 148 R CB 0.011 29.596 30.300 -1.192 0.000 0.861 148 R HN 0.052 nan 8.270 nan 0.000 0.442 149 R N 0.028 120.223 120.500 -0.508 0.000 2.265 149 R HA 0.137 4.464 4.340 -0.022 0.000 0.194 149 R C 0.675 176.792 176.300 -0.304 0.000 0.931 149 R CA 0.117 56.022 56.100 -0.326 0.000 1.032 149 R CB -0.150 29.992 30.300 -0.263 0.000 0.980 149 R HN 0.029 nan 8.270 nan 0.000 0.497 150 S N 1.158 116.613 115.700 -0.407 0.000 2.549 150 S HA 0.058 4.515 4.470 -0.022 0.000 0.283 150 S C 0.970 175.498 174.600 -0.120 0.000 1.320 150 S CA 0.024 58.017 58.200 -0.345 0.000 1.058 150 S CB 0.734 63.655 63.200 -0.465 0.000 0.882 150 S HN 0.116 nan 8.310 nan 0.000 0.498 151 K N 3.410 123.757 120.400 -0.088 0.000 2.367 151 K HA 0.240 4.546 4.320 -0.022 0.000 0.194 151 K C -0.049 176.539 176.600 -0.020 0.000 1.027 151 K CA 0.155 56.421 56.287 -0.035 0.000 1.075 151 K CB 0.126 32.603 32.500 -0.038 0.000 0.845 151 K HN 0.624 nan 8.250 nan 0.000 0.529 152 I N 1.444 122.003 120.570 -0.020 0.000 2.452 152 I HA -0.031 4.126 4.170 -0.022 0.000 0.287 152 I C 1.573 177.631 176.117 -0.098 0.000 1.079 152 I CA -0.349 60.905 61.300 -0.077 0.000 1.387 152 I CB 1.375 39.306 38.000 -0.116 0.000 1.404 152 I HN 0.084 nan 8.210 nan 0.000 0.522 153 A N 6.498 129.259 122.820 -0.099 0.000 1.896 153 A HA -0.183 4.124 4.320 -0.022 0.000 0.220 153 A C 2.176 179.735 177.584 -0.041 0.000 1.206 153 A CA 2.201 54.208 52.037 -0.050 0.000 0.647 153 A CB -0.776 18.192 19.000 -0.053 0.000 0.828 153 A HN 0.622 nan 8.150 nan 0.000 0.455 154 V N -1.175 118.634 119.914 -0.175 0.000 2.343 154 V HA -0.235 3.872 4.120 -0.022 0.000 0.247 154 V C 2.349 178.508 176.094 0.108 0.000 1.051 154 V CA 2.144 64.371 62.300 -0.123 0.000 1.036 154 V CB -0.964 30.688 31.823 -0.284 0.000 0.654 154 V HN 0.560 nan 8.190 nan 0.000 0.451 155 F N 0.059 120.130 119.950 0.201 0.000 2.293 155 F HA -0.031 4.480 4.527 -0.027 0.000 0.297 155 F C 2.344 178.369 175.800 0.375 0.000 1.089 155 F CA 0.874 59.074 58.000 0.333 0.000 1.377 155 F CB -0.978 38.068 39.000 0.077 0.000 1.051 155 F HN 0.240 nan 8.300 nan 0.000 0.511 156 D N 0.899 121.519 120.400 0.366 0.000 2.117 156 D HA -0.214 4.412 4.640 -0.022 0.000 0.197 156 D C 2.182 178.692 176.300 0.350 0.000 0.987 156 D CA 1.202 55.395 54.000 0.322 0.000 0.829 156 D CB -0.015 40.892 40.800 0.177 0.000 0.961 156 D HN 0.278 nan 8.370 nan 0.000 0.460 157 K N -0.271 120.296 120.400 0.277 0.000 2.057 157 K HA -0.120 4.186 4.320 -0.022 0.000 0.207 157 K C 2.509 179.313 176.600 0.340 0.000 1.049 157 K CA 0.937 57.371 56.287 0.245 0.000 0.931 157 K CB -0.033 32.569 32.500 0.170 0.000 0.714 157 K HN 0.122 nan 8.250 nan 0.000 0.440 158 M N -0.283 119.589 119.600 0.452 0.000 2.080 158 M HA -0.221 4.245 4.480 -0.022 0.000 0.260 158 M C 2.092 178.704 176.300 0.520 0.000 1.068 158 M CA 1.766 57.406 55.300 0.567 0.000 1.109 158 M CB -0.495 32.467 32.600 0.603 0.000 1.342 158 M HN 0.425 nan 8.290 nan 0.000 0.405 159 W N 1.103 122.616 121.300 0.354 0.000 2.355 159 W HA -0.207 4.439 4.660 -0.023 0.000 0.309 159 W C 1.808 178.438 176.519 0.185 0.000 1.206 159 W CA 1.850 59.361 57.345 0.277 0.000 1.284 159 W CB -0.393 29.251 29.460 0.306 0.000 1.145 159 W HN 0.174 nan 8.180 nan 0.000 0.502 160 T N 0.515 115.133 114.554 0.106 0.000 2.699 160 T HA -0.345 3.991 4.350 -0.022 0.000 0.268 160 T C 1.314 175.949 174.700 -0.108 0.000 1.036 160 T CA 2.230 64.297 62.100 -0.055 0.000 1.147 160 T CB -1.020 67.899 68.868 0.085 0.000 0.862 160 T HN 0.410 nan 8.240 nan 0.000 0.446 161 Y N 1.586 121.832 120.300 -0.090 0.000 2.109 161 Y HA -0.084 4.452 4.550 -0.023 0.000 0.285 161 Y C 2.339 178.076 175.900 -0.273 0.000 1.131 161 Y CA 1.307 59.314 58.100 -0.155 0.000 1.121 161 Y CB -0.535 37.852 38.460 -0.123 0.000 0.987 161 Y HN 0.102 nan 8.280 nan 0.000 0.495 162 M N 0.891 120.075 119.600 -0.693 0.000 2.117 162 M HA -0.210 4.256 4.480 -0.022 0.000 0.262 162 M C 2.336 178.264 176.300 -0.621 0.000 1.065 162 M CA 2.322 57.103 55.300 -0.866 0.000 1.114 162 M CB -0.499 31.856 32.600 -0.408 0.000 1.361 162 M HN 0.371 nan 8.290 nan 0.000 0.408 163 R N -0.401 119.719 120.500 -0.633 0.000 2.152 163 R HA -0.043 4.283 4.340 -0.022 0.000 0.232 163 R C 1.050 177.153 176.300 -0.327 0.000 1.117 163 R CA 1.697 57.454 56.100 -0.571 0.000 0.981 163 R CB -0.481 29.153 30.300 -1.111 0.000 0.870 163 R HN 0.178 nan 8.270 nan 0.000 0.451 164 S N 0.035 115.514 115.700 -0.368 0.000 2.629 164 S HA 0.356 4.812 4.470 -0.022 0.000 0.236 164 S C 0.228 174.660 174.600 -0.279 0.000 1.010 164 S CA -0.159 57.889 58.200 -0.253 0.000 0.981 164 S CB 1.167 64.256 63.200 -0.185 0.000 0.919 164 S HN 0.508 nan 8.310 nan 0.000 0.514 165 A N 2.628 125.166 122.820 -0.470 0.000 2.540 165 A HA 0.300 4.607 4.320 -0.022 0.000 0.239 165 A C 0.225 177.666 177.584 -0.238 0.000 1.061 165 A CA 0.098 51.855 52.037 -0.466 0.000 0.758 165 A CB 0.072 18.562 19.000 -0.850 0.000 0.991 165 A HN 0.518 nan 8.150 nan 0.000 0.502 166 E N 3.246 123.363 120.200 -0.137 0.000 2.222 166 E HA 0.565 4.901 4.350 -0.022 0.000 0.267 166 E C -2.402 174.166 176.600 -0.054 0.000 0.884 166 E CA -1.870 54.479 56.400 -0.084 0.000 0.764 166 E CB 0.771 30.438 29.700 -0.056 0.000 1.169 166 E HN 0.654 nan 8.360 nan 0.000 0.413 167 P HA 0.024 nan 4.420 nan 0.000 0.275 167 P C -0.153 177.095 177.300 -0.086 0.000 1.266 167 P CA -0.612 62.454 63.100 -0.057 0.000 0.793 167 P CB 0.680 32.352 31.700 -0.047 0.000 1.074 168 S N -0.743 114.916 115.700 -0.067 0.000 2.558 168 S HA 0.053 4.510 4.470 -0.022 0.000 0.288 168 S C 1.092 175.614 174.600 -0.129 0.000 1.318 168 S CA -0.277 57.882 58.200 -0.068 0.000 1.056 168 S CB -0.169 63.053 63.200 0.036 0.000 0.853 168 S HN 0.336 nan 8.310 nan 0.000 0.505 169 V N 2.918 122.656 119.914 -0.294 0.000 3.621 169 V HA 0.448 4.554 4.120 -0.022 0.000 0.285 169 V C 0.079 176.027 176.094 -0.243 0.000 1.346 169 V CA -0.187 61.956 62.300 -0.262 0.000 1.104 169 V CB -1.081 30.513 31.823 -0.382 0.000 0.913 169 V HN 0.618 nan 8.190 nan 0.000 0.432 170 F N 1.847 121.856 119.950 0.099 0.000 2.375 170 F HA 0.698 5.210 4.527 -0.024 0.000 0.333 170 F C 0.323 176.191 175.800 0.113 0.000 1.104 170 F CA -0.746 57.343 58.000 0.150 0.000 1.149 170 F CB 1.555 40.629 39.000 0.123 0.000 1.190 170 F HN 0.040 nan 8.300 nan 0.000 0.533 171 V N 0.717 120.837 119.914 0.344 0.000 2.960 171 V HA 0.588 4.695 4.120 -0.022 0.000 0.315 171 V C 0.552 176.763 176.094 0.195 0.000 1.087 171 V CA -1.020 61.390 62.300 0.184 0.000 0.982 171 V CB 2.031 33.895 31.823 0.068 0.000 1.039 171 V HN 0.854 nan 8.190 nan 0.000 0.437 172 R N 0.396 120.970 120.500 0.123 0.000 2.173 172 R HA 0.194 4.521 4.340 -0.022 0.000 0.208 172 R C 0.609 176.990 176.300 0.135 0.000 1.035 172 R CA 1.301 57.472 56.100 0.119 0.000 1.004 172 R CB 0.227 30.572 30.300 0.075 0.000 0.917 172 R HN 1.032 nan 8.270 nan 0.000 0.462 173 T N -4.881 109.747 114.554 0.123 0.000 2.883 173 T HA 0.212 4.549 4.350 -0.022 0.000 0.301 173 T C 0.698 175.484 174.700 0.143 0.000 1.158 173 T CA -0.783 61.401 62.100 0.140 0.000 1.007 173 T CB 1.900 70.822 68.868 0.089 0.000 1.186 173 T HN -0.135 nan 8.240 nan 0.000 0.499 174 T N 1.443 116.122 114.554 0.209 0.000 2.720 174 T HA -0.094 4.243 4.350 -0.022 0.000 0.268 174 T C 2.381 177.133 174.700 0.087 0.000 1.037 174 T CA 1.866 64.106 62.100 0.234 0.000 1.144 174 T CB -0.832 68.216 68.868 0.300 0.000 0.864 174 T HN 0.883 nan 8.240 nan 0.000 0.444 175 A N 1.214 124.081 122.820 0.078 0.000 1.933 175 A HA -0.142 4.165 4.320 -0.022 0.000 0.218 175 A C 2.205 179.774 177.584 -0.024 0.000 1.175 175 A CA 1.756 53.817 52.037 0.040 0.000 0.628 175 A CB -0.573 18.456 19.000 0.048 0.000 0.814 175 A HN 0.568 nan 8.150 nan 0.000 0.444 176 E N -0.757 119.417 120.200 -0.044 0.000 2.051 176 E HA -0.123 4.214 4.350 -0.022 0.000 0.192 176 E C 2.174 178.647 176.600 -0.213 0.000 0.991 176 E CA 0.913 57.256 56.400 -0.096 0.000 0.799 176 E CB -0.375 29.287 29.700 -0.063 0.000 0.748 176 E HN 0.601 nan 8.360 nan 0.000 0.449 177 G N 0.436 108.998 108.800 -0.396 0.000 2.446 177 G HA2 -0.266 3.680 3.960 -0.022 0.000 0.217 177 G HA3 -0.266 3.680 3.960 -0.022 0.000 0.217 177 G C 1.695 176.323 174.900 -0.454 0.000 1.168 177 G CA 1.015 45.579 45.100 -0.892 0.000 0.771 177 G HN 0.164 nan 8.290 nan 0.000 0.551 178 V N 1.610 121.382 119.914 -0.236 0.000 2.343 178 V HA -0.152 3.954 4.120 -0.022 0.000 0.247 178 V C 3.339 179.426 176.094 -0.012 0.000 1.051 178 V CA 2.077 64.366 62.300 -0.018 0.000 1.036 178 V CB -0.928 30.924 31.823 0.048 0.000 0.654 178 V HN 0.489 nan 8.190 nan 0.000 0.451 179 A N -0.254 122.537 122.820 -0.049 0.000 1.933 179 A HA -0.253 4.053 4.320 -0.022 0.000 0.218 179 A C 2.398 179.949 177.584 -0.055 0.000 1.175 179 A CA 2.065 54.079 52.037 -0.040 0.000 0.628 179 A CB -0.532 18.439 19.000 -0.047 0.000 0.814 179 A HN 0.492 nan 8.150 nan 0.000 0.444 180 R N -0.554 119.877 120.500 -0.114 0.000 2.075 180 R HA -0.063 4.264 4.340 -0.022 0.000 0.232 180 R C 1.981 178.293 176.300 0.021 0.000 1.126 180 R CA 1.518 57.517 56.100 -0.169 0.000 0.963 180 R CB -0.385 29.609 30.300 -0.510 0.000 0.858 180 R HN 0.300 nan 8.270 nan 0.000 0.435 181 V N 1.089 121.111 119.914 0.180 0.000 2.255 181 V HA -0.300 3.807 4.120 -0.022 0.000 0.247 181 V C 2.329 178.497 176.094 0.123 0.000 1.051 181 V CA 2.148 64.593 62.300 0.241 0.000 1.018 181 V CB -0.509 31.447 31.823 0.221 0.000 0.641 181 V HN 0.390 nan 8.190 nan 0.000 0.445 182 R N -0.155 120.389 120.500 0.074 0.000 2.120 182 R HA -0.122 4.205 4.340 -0.022 0.000 0.234 182 R C 2.069 178.391 176.300 0.035 0.000 1.123 182 R CA 1.228 57.357 56.100 0.048 0.000 0.975 182 R CB -0.185 30.134 30.300 0.032 0.000 0.866 182 R HN 0.447 nan 8.270 nan 0.000 0.446 183 K N -0.744 119.670 120.400 0.023 0.000 2.358 183 K HA 0.163 4.469 4.320 -0.022 0.000 0.197 183 K C 0.803 177.413 176.600 0.016 0.000 1.025 183 K CA 0.111 56.404 56.287 0.010 0.000 1.104 183 K CB 0.986 33.479 32.500 -0.011 0.000 0.855 183 K HN -0.095 nan 8.250 nan 0.000 0.531 184 S N 1.064 116.789 115.700 0.041 0.000 2.572 184 S HA 0.083 4.540 4.470 -0.022 0.000 0.228 184 S C -0.311 174.328 174.600 0.064 0.000 0.963 184 S CA -0.166 58.066 58.200 0.055 0.000 0.939 184 S CB 0.142 63.400 63.200 0.095 0.000 0.804 184 S HN 0.186 nan 8.310 nan 0.000 0.480 185 K N 0.489 120.921 120.400 0.053 0.000 3.069 185 K HA -0.224 4.082 4.320 -0.022 0.000 0.267 185 K C 0.837 177.469 176.600 0.053 0.000 1.082 185 K CA 0.570 56.884 56.287 0.045 0.000 0.782 185 K CB -2.476 30.044 32.500 0.034 0.000 1.230 185 K HN 0.706 nan 8.250 nan 0.000 0.488 186 G N 0.094 108.936 108.800 0.071 0.000 2.176 186 G HA2 -0.310 3.636 3.960 -0.022 0.000 0.253 186 G HA3 -0.310 3.636 3.960 -0.022 0.000 0.253 186 G C 0.557 175.507 174.900 0.084 0.000 0.979 186 G CA 0.487 45.630 45.100 0.071 0.000 0.641 186 G HN 0.236 nan 8.290 nan 0.000 0.530 187 K N -0.662 119.800 120.400 0.104 0.000 2.417 187 K HA 0.280 4.586 4.320 -0.022 0.000 0.196 187 K C -0.107 176.616 176.600 0.204 0.000 1.023 187 K CA -0.075 56.283 56.287 0.118 0.000 1.122 187 K CB 0.236 32.792 32.500 0.093 0.000 0.850 187 K HN 0.611 nan 8.250 nan 0.000 0.521 188 Y N 0.055 120.394 120.300 0.066 0.000 2.433 188 Y HA 0.473 5.010 4.550 -0.021 0.000 0.337 188 Y C -1.475 174.499 175.900 0.123 0.000 1.026 188 Y CA -1.190 56.966 58.100 0.093 0.000 1.037 188 Y CB 1.536 40.035 38.460 0.064 0.000 1.245 188 Y HN -0.021 nan 8.280 nan 0.000 0.443 189 A N 4.941 127.529 122.820 -0.387 0.000 2.340 189 A HA 0.649 4.955 4.320 -0.022 0.000 0.331 189 A C -2.414 174.906 177.584 -0.440 0.000 1.140 189 A CA -0.566 51.327 52.037 -0.240 0.000 0.801 189 A CB 0.852 19.782 19.000 -0.117 0.000 1.234 189 A HN 0.706 nan 8.150 nan 0.000 0.469 190 Y N 1.880 122.033 120.300 -0.246 0.000 2.341 190 Y HA 0.591 5.128 4.550 -0.021 0.000 0.338 190 Y C -1.068 174.831 175.900 -0.001 0.000 0.965 190 Y CA -1.215 56.827 58.100 -0.096 0.000 1.108 190 Y CB 1.339 39.885 38.460 0.144 0.000 1.180 190 Y HN 0.551 nan 8.280 nan 0.000 0.458 191 L N 8.284 129.271 121.223 -0.393 0.000 2.260 191 L HA 0.544 4.870 4.340 -0.022 0.000 0.289 191 L C -0.573 175.963 176.870 -0.556 0.000 1.057 191 L CA -0.360 54.295 54.840 -0.309 0.000 0.811 191 L CB 0.429 42.430 42.059 -0.098 0.000 1.184 191 L HN 0.675 nan 8.230 nan 0.000 0.429 192 L N -0.040 120.959 121.223 -0.373 0.000 2.491 192 L HA 0.625 4.952 4.340 -0.022 0.000 0.254 192 L C -0.831 175.978 176.870 -0.101 0.000 1.048 192 L CA -1.087 53.585 54.840 -0.279 0.000 0.855 192 L CB 1.882 43.787 42.059 -0.257 0.000 1.466 192 L HN 0.334 nan 8.230 nan 0.000 0.409 193 E N 0.692 120.871 120.200 -0.034 0.000 2.392 193 E HA 0.063 4.400 4.350 -0.022 0.000 0.264 193 E C 0.866 177.500 176.600 0.056 0.000 1.024 193 E CA 0.480 56.874 56.400 -0.010 0.000 0.903 193 E CB 1.272 31.000 29.700 0.047 0.000 0.963 193 E HN 0.757 nan 8.360 nan 0.000 0.432 194 S N 1.732 117.436 115.700 0.006 0.000 2.383 194 S HA -0.245 4.211 4.470 -0.022 0.000 0.229 194 S C 1.974 176.664 174.600 0.149 0.000 1.030 194 S CA 1.693 59.921 58.200 0.047 0.000 1.002 194 S CB -0.787 62.403 63.200 -0.018 0.000 0.829 194 S HN 0.728 nan 8.310 nan 0.000 0.467 195 T N 1.081 115.736 114.554 0.169 0.000 2.635 195 T HA -0.169 4.168 4.350 -0.022 0.000 0.267 195 T C 1.759 176.825 174.700 0.611 0.000 1.040 195 T CA 1.797 64.115 62.100 0.364 0.000 1.156 195 T CB -0.702 68.415 68.868 0.416 0.000 0.863 195 T HN 0.318 nan 8.240 nan 0.000 0.430 196 M N 1.924 121.811 119.600 0.478 0.000 2.132 196 M HA 0.061 4.528 4.480 -0.022 0.000 0.263 196 M C 2.395 178.911 176.300 0.360 0.000 1.065 196 M CA 1.220 56.773 55.300 0.422 0.000 1.122 196 M CB -0.925 31.892 32.600 0.362 0.000 1.365 196 M HN 0.221 nan 8.290 nan 0.000 0.411 197 N N 0.743 119.612 118.700 0.282 0.000 2.036 197 N HA -0.222 4.505 4.740 -0.022 0.000 0.195 197 N C 1.584 177.237 175.510 0.238 0.000 1.037 197 N CA 2.001 55.185 53.050 0.223 0.000 0.855 197 N CB -0.227 38.351 38.487 0.152 0.000 1.033 197 N HN 0.634 nan 8.380 nan 0.000 0.423 198 E N -1.269 119.113 120.200 0.304 0.000 2.153 198 E HA -0.241 4.096 4.350 -0.022 0.000 0.194 198 E C 1.980 178.825 176.600 0.409 0.000 0.988 198 E CA 0.913 57.531 56.400 0.364 0.000 0.811 198 E CB -0.793 29.154 29.700 0.412 0.000 0.746 198 E HN 0.576 nan 8.360 nan 0.000 0.466 199 Y N 2.232 122.684 120.300 0.253 0.000 2.163 199 Y HA -0.118 4.416 4.550 -0.026 0.000 0.288 199 Y C 2.124 177.990 175.900 -0.057 0.000 1.136 199 Y CA 1.685 59.693 58.100 -0.154 0.000 1.147 199 Y CB -0.221 37.877 38.460 -0.603 0.000 0.987 199 Y HN -0.066 nan 8.280 nan 0.000 0.509 200 I N 0.426 120.946 120.570 -0.084 0.000 2.394 200 I HA -0.238 3.918 4.170 -0.022 0.000 0.251 200 I C 2.396 178.455 176.117 -0.096 0.000 1.136 200 I CA 1.730 62.942 61.300 -0.146 0.000 1.425 200 I CB -0.567 37.472 38.000 0.066 0.000 1.079 200 I HN 0.284 nan 8.210 nan 0.000 0.425 201 E N 0.865 121.067 120.200 0.004 0.000 2.265 201 E HA -0.214 4.122 4.350 -0.022 0.000 0.196 201 E C 1.416 178.021 176.600 0.008 0.000 0.996 201 E CA 0.855 57.277 56.400 0.036 0.000 0.832 201 E CB 0.224 29.983 29.700 0.098 0.000 0.756 201 E HN 0.428 nan 8.360 nan 0.000 0.491 202 Q N 0.311 120.086 119.800 -0.043 0.000 2.204 202 Q HA 0.154 4.480 4.340 -0.022 0.000 0.209 202 Q C -0.354 175.553 176.000 -0.155 0.000 0.861 202 Q CA 0.099 55.876 55.803 -0.044 0.000 0.971 202 Q CB 0.736 29.509 28.738 0.058 0.000 1.095 202 Q HN -0.036 nan 8.270 nan 0.000 0.486 203 R N 0.737 121.110 120.500 -0.210 0.000 2.562 203 R HA 0.375 4.702 4.340 -0.022 0.000 0.298 203 R C -0.045 176.196 176.300 -0.097 0.000 0.961 203 R CA -0.635 55.340 56.100 -0.208 0.000 0.881 203 R CB 1.181 31.284 30.300 -0.329 0.000 1.159 203 R HN -0.021 nan 8.270 nan 0.000 0.450 204 K N 3.097 123.460 120.400 -0.061 0.000 2.485 204 K HA 0.012 4.319 4.320 -0.022 0.000 0.277 204 K C -1.480 175.107 176.600 -0.023 0.000 0.990 204 K CA -0.726 55.544 56.287 -0.029 0.000 0.994 204 K CB 0.441 32.932 32.500 -0.015 0.000 0.906 204 K HN 0.312 nan 8.250 nan 0.000 0.488 205 P HA 0.142 nan 4.420 nan 0.000 0.249 205 P C -0.798 176.503 177.300 0.000 0.000 1.544 205 P CA -0.156 62.943 63.100 -0.002 0.000 0.932 205 P CB -0.407 31.296 31.700 0.004 0.000 1.524 206 c N 0.838 119.435 118.600 -0.006 0.000 4.350 206 c HA -0.114 4.443 4.570 -0.022 0.000 0.302 206 c C 1.084 175.182 174.090 0.013 0.000 1.390 206 c CA 0.995 57.325 56.329 0.002 0.000 2.016 206 c CB -3.105 39.407 42.510 0.004 0.000 1.271 206 c HN 0.526 nan 8.230 nan 0.000 0.760 207 D N -0.517 119.893 120.400 0.017 0.000 2.469 207 D HA 0.170 4.797 4.640 -0.022 0.000 0.215 207 D C 0.508 176.830 176.300 0.036 0.000 1.154 207 D CA 0.770 54.785 54.000 0.025 0.000 0.832 207 D CB 0.074 40.889 40.800 0.024 0.000 1.008 207 D HN 0.697 nan 8.370 nan 0.000 0.506 208 T N -2.851 111.726 114.554 0.040 0.000 2.942 208 T HA 0.705 5.042 4.350 -0.022 0.000 0.289 208 T C -0.185 174.548 174.700 0.054 0.000 1.044 208 T CA -0.911 61.222 62.100 0.056 0.000 1.023 208 T CB 2.357 71.269 68.868 0.072 0.000 1.123 208 T HN -0.054 nan 8.240 nan 0.000 0.512 209 M N 1.718 121.354 119.600 0.060 0.000 2.378 209 M HA 0.384 4.850 4.480 -0.022 0.000 0.289 209 M C -0.962 175.375 176.300 0.061 0.000 1.136 209 M CA -0.659 54.674 55.300 0.055 0.000 0.917 209 M CB 2.925 35.550 32.600 0.041 0.000 1.669 209 M HN 0.882 nan 8.290 nan 0.000 0.461 210 K N 2.808 123.247 120.400 0.064 0.000 2.258 210 K HA 0.522 4.828 4.320 -0.022 0.000 0.284 210 K C -1.644 174.978 176.600 0.036 0.000 1.051 210 K CA -0.280 56.041 56.287 0.057 0.000 0.923 210 K CB 1.214 33.755 32.500 0.070 0.000 1.046 210 K HN 0.553 nan 8.250 nan 0.000 0.474 211 V N 4.469 124.397 119.914 0.023 0.000 2.604 211 V HA 0.680 4.786 4.120 -0.022 0.000 0.305 211 V C -0.018 176.079 176.094 0.005 0.000 1.043 211 V CA 0.892 63.199 62.300 0.012 0.000 0.888 211 V CB 1.024 32.851 31.823 0.006 0.000 0.995 211 V HN 1.185 nan 8.190 nan 0.000 0.429 212 G N 4.286 113.089 108.800 0.005 0.000 2.782 212 G HA2 0.122 4.068 3.960 -0.022 0.000 0.228 212 G HA3 0.122 4.068 3.960 -0.022 0.000 0.228 212 G C 0.237 175.138 174.900 0.002 0.000 1.372 212 G CA -0.208 44.895 45.100 0.004 0.000 0.862 212 G HN 1.663 nan 8.290 nan 0.000 0.547 213 G N -0.598 108.204 108.800 0.003 0.000 2.547 213 G HA2 0.539 4.485 3.960 -0.022 0.000 0.291 213 G HA3 0.539 4.485 3.960 -0.022 0.000 0.291 213 G C 0.085 174.976 174.900 -0.016 0.000 1.211 213 G CA -0.124 44.972 45.100 -0.006 0.000 0.950 213 G HN 0.839 nan 8.290 nan 0.000 0.504 214 N N -0.769 117.907 118.700 -0.040 0.000 2.482 214 N HA 0.111 4.838 4.740 -0.022 0.000 0.260 214 N C 1.025 176.483 175.510 -0.086 0.000 1.236 214 N CA -0.594 52.406 53.050 -0.082 0.000 0.938 214 N CB 1.474 39.894 38.487 -0.112 0.000 1.128 214 N HN 0.133 nan 8.380 nan 0.000 0.448 215 L N 0.268 121.383 121.223 -0.180 0.000 2.418 215 L HA 0.092 4.418 4.340 -0.022 0.000 0.218 215 L C 0.608 177.316 176.870 -0.270 0.000 1.125 215 L CA 1.045 55.759 54.840 -0.210 0.000 0.835 215 L CB -0.731 41.011 42.059 -0.529 0.000 0.953 215 L HN 0.677 nan 8.230 nan 0.000 0.454 216 D N -3.665 116.535 120.400 -0.332 0.000 2.768 216 D HA 0.385 5.012 4.640 -0.022 0.000 0.327 216 D C -0.851 175.320 176.300 -0.216 0.000 1.302 216 D CA -0.697 53.143 54.000 -0.266 0.000 0.897 216 D CB 1.423 41.975 40.800 -0.412 0.000 1.420 216 D HN -0.273 nan 8.370 nan 0.000 0.494 217 S N -0.944 114.650 115.700 -0.176 0.000 2.736 217 S HA 0.631 5.088 4.470 -0.022 0.000 0.285 217 S C -0.982 173.510 174.600 -0.180 0.000 1.163 217 S CA -0.619 57.480 58.200 -0.169 0.000 1.025 217 S CB 0.233 63.360 63.200 -0.121 0.000 1.030 217 S HN 0.740 nan 8.310 nan 0.000 0.486 218 K N 2.592 122.855 120.400 -0.229 0.000 2.210 218 K HA 0.848 5.154 4.320 -0.022 0.000 0.256 218 K C -0.319 176.085 176.600 -0.327 0.000 0.854 218 K CA -1.062 55.076 56.287 -0.248 0.000 0.706 218 K CB 0.566 32.922 32.500 -0.240 0.000 1.474 218 K HN 0.718 nan 8.250 nan 0.000 0.371 219 G N -0.360 108.215 108.800 -0.376 0.000 2.646 219 G HA2 0.528 4.474 3.960 -0.022 0.000 0.291 219 G HA3 0.528 4.474 3.960 -0.022 0.000 0.291 219 G C -2.087 172.536 174.900 -0.461 0.000 1.445 219 G CA -0.684 44.128 45.100 -0.479 0.000 0.814 219 G HN 0.280 nan 8.290 nan 0.000 0.495 220 Y N -0.213 119.790 120.300 -0.495 0.000 2.334 220 Y HA 0.696 5.235 4.550 -0.017 0.000 0.328 220 Y C 0.954 176.555 175.900 -0.497 0.000 1.130 220 Y CA -0.796 56.984 58.100 -0.533 0.000 1.163 220 Y CB 2.007 39.997 38.460 -0.783 0.000 1.207 220 Y HN 0.712 nan 8.280 nan 0.000 0.471 221 G N 1.964 110.848 108.800 0.139 0.000 2.519 221 G HA2 0.620 4.567 3.960 -0.022 0.000 0.307 221 G HA3 0.620 4.567 3.960 -0.022 0.000 0.307 221 G C -1.217 174.069 174.900 0.643 0.000 1.266 221 G CA -0.958 44.385 45.100 0.404 0.000 0.970 221 G HN 0.583 nan 8.290 nan 0.000 0.481 222 I N 1.421 122.310 120.570 0.532 0.000 2.471 222 I HA 0.382 4.539 4.170 -0.022 0.000 0.286 222 I C 0.811 177.017 176.117 0.148 0.000 1.079 222 I CA -0.055 61.415 61.300 0.283 0.000 1.398 222 I CB 1.318 39.406 38.000 0.146 0.000 1.403 222 I HN 0.496 nan 8.210 nan 0.000 0.530 223 A N 5.126 127.936 122.820 -0.016 0.000 2.340 223 A HA 0.850 5.157 4.320 -0.022 0.000 0.331 223 A C -0.145 177.298 177.584 -0.236 0.000 1.140 223 A CA -0.420 51.446 52.037 -0.286 0.000 0.801 223 A CB 1.203 19.862 19.000 -0.568 0.000 1.234 223 A HN 0.709 nan 8.150 nan 0.000 0.469 224 T N -0.351 114.041 114.554 -0.271 0.000 2.906 224 T HA 0.738 5.074 4.350 -0.022 0.000 0.295 224 T C -3.177 171.379 174.700 -0.240 0.000 1.075 224 T CA -2.132 59.842 62.100 -0.211 0.000 1.005 224 T CB 1.457 70.235 68.868 -0.151 0.000 1.136 224 T HN 0.305 nan 8.240 nan 0.000 0.498 225 P HA 0.162 nan 4.420 nan 0.000 0.266 225 P C -0.318 176.877 177.300 -0.174 0.000 1.195 225 P CA -0.390 62.590 63.100 -0.200 0.000 0.768 225 P CB 0.353 31.958 31.700 -0.159 0.000 0.838 226 K N 2.187 122.481 120.400 -0.177 0.000 2.466 226 K HA 0.160 4.467 4.320 -0.022 0.000 0.278 226 K C 1.229 177.771 176.600 -0.097 0.000 1.048 226 K CA 1.241 57.447 56.287 -0.135 0.000 1.088 226 K CB -0.818 31.606 32.500 -0.127 0.000 0.884 226 K HN 0.791 nan 8.250 nan 0.000 0.478 227 G N 2.108 110.861 108.800 -0.078 0.000 2.176 227 G HA2 -0.295 3.651 3.960 -0.022 0.000 0.253 227 G HA3 -0.295 3.651 3.960 -0.022 0.000 0.253 227 G C 0.137 175.002 174.900 -0.057 0.000 0.979 227 G CA 0.316 45.382 45.100 -0.057 0.000 0.641 227 G HN 0.691 nan 8.290 nan 0.000 0.530 228 S N 0.690 116.346 115.700 -0.074 0.000 2.552 228 S HA 0.404 4.860 4.470 -0.022 0.000 0.289 228 S C 1.963 176.529 174.600 -0.057 0.000 1.304 228 S CA 1.003 59.158 58.200 -0.075 0.000 1.063 228 S CB 0.754 63.895 63.200 -0.099 0.000 0.848 228 S HN 1.584 nan 8.310 nan 0.000 0.499 229 S N 5.158 120.830 115.700 -0.048 0.000 2.507 229 S HA -0.023 4.434 4.470 -0.022 0.000 0.235 229 S C 1.686 176.269 174.600 -0.028 0.000 0.988 229 S CA 0.480 58.662 58.200 -0.031 0.000 0.944 229 S CB -0.443 62.744 63.200 -0.023 0.000 0.762 229 S HN 0.756 nan 8.310 nan 0.000 0.526 230 L N 1.096 122.287 121.223 -0.054 0.000 2.201 230 L HA 0.022 4.349 4.340 -0.022 0.000 0.212 230 L C 2.826 179.684 176.870 -0.021 0.000 1.105 230 L CA 0.982 55.789 54.840 -0.055 0.000 0.775 230 L CB -1.060 40.917 42.059 -0.137 0.000 0.913 230 L HN 0.555 nan 8.230 nan 0.000 0.440 231 G N -0.746 108.036 108.800 -0.030 0.000 2.440 231 G HA2 -0.263 3.683 3.960 -0.022 0.000 0.218 231 G HA3 -0.263 3.683 3.960 -0.022 0.000 0.218 231 G C 1.517 176.425 174.900 0.013 0.000 1.154 231 G CA 1.307 46.399 45.100 -0.014 0.000 0.767 231 G HN 0.274 nan 8.290 nan 0.000 0.552 232 T N 2.142 116.703 114.554 0.012 0.000 2.643 232 T HA -0.081 4.256 4.350 -0.022 0.000 0.264 232 T C 0.296 175.016 174.700 0.034 0.000 1.045 232 T CA 1.719 63.832 62.100 0.022 0.000 1.155 232 T CB -0.975 67.903 68.868 0.016 0.000 0.863 232 T HN 0.300 nan 8.240 nan 0.000 0.420 233 P HA 0.033 nan 4.420 nan 0.000 0.218 233 P C 1.643 178.986 177.300 0.071 0.000 1.149 233 P CA 0.679 63.816 63.100 0.062 0.000 0.817 233 P CB -0.264 31.489 31.700 0.087 0.000 0.785 234 V N 0.828 120.791 119.914 0.082 0.000 2.343 234 V HA -0.235 3.872 4.120 -0.022 0.000 0.247 234 V C 2.629 178.759 176.094 0.060 0.000 1.051 234 V CA 2.341 64.693 62.300 0.086 0.000 1.036 234 V CB -1.636 30.238 31.823 0.084 0.000 0.654 234 V HN 0.164 nan 8.190 nan 0.000 0.451 235 N N 0.380 119.114 118.700 0.056 0.000 2.069 235 N HA -0.165 4.561 4.740 -0.022 0.000 0.191 235 N C 1.670 177.203 175.510 0.038 0.000 1.031 235 N CA 1.756 54.840 53.050 0.057 0.000 0.852 235 N CB -0.342 38.176 38.487 0.052 0.000 1.018 235 N HN 0.440 nan 8.380 nan 0.000 0.423 236 L N -0.309 120.930 121.223 0.026 0.000 2.083 236 L HA -0.094 4.233 4.340 -0.022 0.000 0.209 236 L C 2.444 179.301 176.870 -0.022 0.000 1.083 236 L CA 1.193 56.038 54.840 0.008 0.000 0.752 236 L CB -0.608 41.458 42.059 0.012 0.000 0.899 236 L HN 0.252 nan 8.230 nan 0.000 0.433 237 A N -0.355 122.451 122.820 -0.023 0.000 1.933 237 A HA -0.133 4.174 4.320 -0.022 0.000 0.218 237 A C 2.356 179.881 177.584 -0.099 0.000 1.175 237 A CA 1.616 53.596 52.037 -0.096 0.000 0.628 237 A CB -0.750 18.223 19.000 -0.045 0.000 0.814 237 A HN 0.180 nan 8.150 nan 0.000 0.444 238 V N 0.309 120.213 119.914 -0.015 0.000 2.295 238 V HA -0.271 3.835 4.120 -0.022 0.000 0.246 238 V C 2.575 178.682 176.094 0.023 0.000 1.049 238 V CA 2.004 64.324 62.300 0.033 0.000 1.024 238 V CB -0.767 31.124 31.823 0.113 0.000 0.648 238 V HN 0.582 nan 8.190 nan 0.000 0.447 239 L N -0.148 121.081 121.223 0.011 0.000 2.046 239 L HA -0.235 4.092 4.340 -0.022 0.000 0.208 239 L C 2.569 179.424 176.870 -0.025 0.000 1.077 239 L CA 2.138 56.980 54.840 0.003 0.000 0.747 239 L CB -0.705 41.356 42.059 0.004 0.000 0.896 239 L HN 0.347 nan 8.230 nan 0.000 0.432 240 K N 0.895 121.253 120.400 -0.069 0.000 2.026 240 K HA -0.182 4.124 4.320 -0.022 0.000 0.208 240 K C 2.162 178.701 176.600 -0.101 0.000 1.048 240 K CA 1.374 57.597 56.287 -0.106 0.000 0.929 240 K CB -0.136 32.245 32.500 -0.198 0.000 0.713 240 K HN 0.186 nan 8.250 nan 0.000 0.439 241 L N 0.709 121.857 121.223 -0.124 0.000 2.083 241 L HA -0.182 4.145 4.340 -0.022 0.000 0.209 241 L C 2.747 179.618 176.870 0.001 0.000 1.083 241 L CA 1.385 56.183 54.840 -0.070 0.000 0.752 241 L CB -0.577 41.443 42.059 -0.066 0.000 0.899 241 L HN 0.352 nan 8.230 nan 0.000 0.433 242 S N 0.043 115.755 115.700 0.020 0.000 2.348 242 S HA -0.231 4.225 4.470 -0.022 0.000 0.221 242 S C 1.842 176.455 174.600 0.022 0.000 1.033 242 S CA 1.667 59.892 58.200 0.041 0.000 1.010 242 S CB -0.144 63.084 63.200 0.047 0.000 0.891 242 S HN 0.462 nan 8.310 nan 0.000 0.442 243 E N 0.242 120.445 120.200 0.006 0.000 2.204 243 E HA -0.083 4.253 4.350 -0.022 0.000 0.194 243 E C 2.222 178.826 176.600 0.006 0.000 0.989 243 E CA 0.811 57.214 56.400 0.004 0.000 0.824 243 E CB -0.089 29.609 29.700 -0.003 0.000 0.756 243 E HN 0.670 nan 8.360 nan 0.000 0.477 244 Q N -0.691 119.111 119.800 0.003 0.000 2.451 244 Q HA 0.022 4.349 4.340 -0.022 0.000 0.206 244 Q C 1.118 177.132 176.000 0.023 0.000 0.947 244 Q CA 0.513 56.323 55.803 0.012 0.000 0.937 244 Q CB 0.628 29.372 28.738 0.010 0.000 1.025 244 Q HN 0.409 nan 8.270 nan 0.000 0.511 245 G N 0.046 108.864 108.800 0.029 0.000 2.179 245 G HA2 -0.291 3.655 3.960 -0.022 0.000 0.260 245 G HA3 -0.291 3.655 3.960 -0.022 0.000 0.260 245 G C 0.842 175.774 174.900 0.054 0.000 0.977 245 G CA 0.401 45.526 45.100 0.040 0.000 0.641 245 G HN 0.280 nan 8.290 nan 0.000 0.533 246 V N 0.995 120.938 119.914 0.048 0.000 2.358 246 V HA -0.099 4.008 4.120 -0.022 0.000 0.246 246 V C 2.931 179.071 176.094 0.078 0.000 1.047 246 V CA 2.243 64.575 62.300 0.053 0.000 1.035 246 V CB -0.475 31.370 31.823 0.037 0.000 0.658 246 V HN 0.505 nan 8.190 nan 0.000 0.452 247 L N -0.210 121.073 121.223 0.099 0.000 2.042 247 L HA -0.212 4.114 4.340 -0.022 0.000 0.210 247 L C 2.390 179.396 176.870 0.225 0.000 1.076 247 L CA 1.697 56.651 54.840 0.189 0.000 0.749 247 L CB -0.869 41.327 42.059 0.229 0.000 0.893 247 L HN 0.343 nan 8.230 nan 0.000 0.432 248 D N 0.115 120.602 120.400 0.146 0.000 2.117 248 D HA -0.190 4.436 4.640 -0.022 0.000 0.197 248 D C 2.122 178.512 176.300 0.149 0.000 0.987 248 D CA 1.160 55.236 54.000 0.127 0.000 0.829 248 D CB -0.039 40.811 40.800 0.082 0.000 0.961 248 D HN 0.247 nan 8.370 nan 0.000 0.460 249 K N 0.564 121.041 120.400 0.128 0.000 2.063 249 K HA -0.090 4.216 4.320 -0.022 0.000 0.208 249 K C 2.281 178.980 176.600 0.163 0.000 1.048 249 K CA 0.737 57.096 56.287 0.119 0.000 0.928 249 K CB -0.100 32.449 32.500 0.081 0.000 0.713 249 K HN 0.082 nan 8.250 nan 0.000 0.442 250 L N 0.604 121.949 121.223 0.203 0.000 2.093 250 L HA -0.174 4.152 4.340 -0.022 0.000 0.208 250 L C 2.620 179.857 176.870 0.612 0.000 1.085 250 L CA 1.314 56.344 54.840 0.317 0.000 0.755 250 L CB -0.400 41.690 42.059 0.051 0.000 0.904 250 L HN 0.216 nan 8.230 nan 0.000 0.435 251 K N 0.500 121.220 120.400 0.534 0.000 2.026 251 K HA -0.224 4.082 4.320 -0.022 0.000 0.208 251 K C 2.042 178.841 176.600 0.332 0.000 1.048 251 K CA 1.647 58.119 56.287 0.309 0.000 0.929 251 K CB -0.066 32.378 32.500 -0.092 0.000 0.713 251 K HN 0.091 nan 8.250 nan 0.000 0.439 252 N N 1.178 120.049 118.700 0.285 0.000 2.104 252 N HA -0.211 4.516 4.740 -0.022 0.000 0.190 252 N C 1.497 177.147 175.510 0.233 0.000 1.024 252 N CA 1.555 54.791 53.050 0.309 0.000 0.853 252 N CB -0.086 38.539 38.487 0.229 0.000 1.008 252 N HN 0.215 nan 8.380 nan 0.000 0.424 253 K N -0.926 119.559 120.400 0.143 0.000 2.020 253 K HA -0.173 4.134 4.320 -0.022 0.000 0.212 253 K C 1.511 178.008 176.600 -0.171 0.000 1.050 253 K CA 1.833 58.062 56.287 -0.098 0.000 0.929 253 K CB -0.314 32.038 32.500 -0.247 0.000 0.714 253 K HN 0.305 nan 8.250 nan 0.000 0.443 254 W N -1.388 120.086 121.300 0.291 0.000 3.077 254 W HA 0.102 4.746 4.660 -0.026 0.000 0.266 254 W C 1.788 178.342 176.519 0.058 0.000 1.300 254 W CA -0.661 56.788 57.345 0.173 0.000 1.586 254 W CB 0.163 29.708 29.460 0.142 0.000 1.103 254 W HN 0.205 nan 8.180 nan 0.000 0.652 255 W N -2.411 118.882 121.300 -0.012 0.000 2.850 255 W HA 0.005 4.654 4.660 -0.017 0.000 0.260 255 W C 1.153 177.478 176.519 -0.323 0.000 1.129 255 W CA 0.695 57.848 57.345 -0.320 0.000 1.587 255 W CB -0.349 28.450 29.460 -1.102 0.000 1.041 255 W HN -0.116 nan 8.180 nan 0.000 0.614 256 Y N -0.437 120.073 120.300 0.349 0.000 2.589 256 Y HA 0.079 4.621 4.550 -0.014 0.000 0.271 256 Y C 1.859 177.826 175.900 0.111 0.000 1.107 256 Y CA -0.196 58.025 58.100 0.201 0.000 1.273 256 Y CB -0.940 37.628 38.460 0.180 0.000 1.266 256 Y HN -0.268 nan 8.280 nan 0.000 0.504 257 D N 1.116 121.641 120.400 0.207 0.000 2.097 257 D HA -0.127 4.500 4.640 -0.022 0.000 0.195 257 D C 1.283 177.615 176.300 0.052 0.000 0.989 257 D CA 1.571 55.627 54.000 0.094 0.000 0.827 257 D CB -0.118 40.693 40.800 0.019 0.000 0.966 257 D HN 0.337 nan 8.370 nan 0.000 0.456 258 K N 0.500 120.920 120.400 0.033 0.000 2.444 258 K HA 0.206 4.513 4.320 -0.022 0.000 0.193 258 K C 1.086 177.710 176.600 0.040 0.000 1.024 258 K CA -0.094 56.203 56.287 0.016 0.000 1.077 258 K CB 0.483 32.975 32.500 -0.013 0.000 0.833 258 K HN -0.028 nan 8.250 nan 0.000 0.517 259 G N 1.854 110.701 108.800 0.077 0.000 2.287 259 G HA2 -0.158 3.788 3.960 -0.022 0.000 0.235 259 G HA3 -0.158 3.788 3.960 -0.022 0.000 0.235 259 G C -0.023 174.899 174.900 0.036 0.000 1.258 259 G CA -0.047 45.094 45.100 0.069 0.000 0.884 259 G HN 0.309 nan 8.290 nan 0.000 0.518 260 E N 0.497 120.698 120.200 0.001 0.000 2.481 260 E HA 0.059 4.396 4.350 -0.022 0.000 0.198 260 E C 0.645 177.247 176.600 0.002 0.000 1.027 260 E CA -0.085 56.312 56.400 -0.004 0.000 0.900 260 E CB 0.480 30.164 29.700 -0.027 0.000 0.993 260 E HN 0.431 nan 8.360 nan 0.000 0.482 261 c N 1.245 119.853 118.600 0.013 0.000 2.469 261 c HA 0.572 5.129 4.570 -0.022 0.000 0.298 261 c C 0.867 174.972 174.090 0.026 0.000 1.436 261 c CA -0.272 56.067 56.329 0.016 0.000 1.783 261 c CB -0.926 41.593 42.510 0.015 0.000 2.726 261 c HN 0.534 nan 8.230 nan 0.000 0.541 262 G N 0.000 108.816 108.800 0.027 0.000 5.446 262 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 262 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 262 G CA 0.000 45.115 45.100 0.026 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925